(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

C70H97ClN30O11 — CID 157101203

IUPAC(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESC[C@H](N)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1
InChIInChI=1S/C25H34N10O4.C20H26N10O2.C17H21N9O.C8H15NO4.ClH/c1-15(30-24(37)39-25(2,3)4)21(36)34-6-5-17(13-34)35-14-29-19-18(16-11-27-22(26)28-12-16)31-23(32-20(19)35)33-7-9-38-10-8-33;1-12(21)18(31)29-3-2-14(10-29)30-11-25-16-15(13-8-23-19(22)24-9-13)26-20(27-17(16)30)28-4-6-32-7-5-28;18-16-20-7-11(8-21-16)13-14-15(26(10-22-14)12-1-2-19-9-12)24-17(23-13)25-3-5-27-6-4-25;1-5(6(10)11)9-7(12)13-8(2,3)4;/h11-12,14-15,17H,5-10,13H2,1-4H3,(H,30,37)(H2,26,27,28);8-9,11-12,14H,2-7,10,21H2,1H3,(H2,22,23,24);7-8,10,12,19H,1-6,9H2,(H2,18,20,21);5H,1-4H3,(H,9,12)(H,10,11);1H/t15-,17?;12-,14?;;5-;/m00.0./s1
InChIKeyFYDIYMYCFYPDPT-WCVSAUPESA-N
MW1570.20 g/mol
LogP2.85
Rot. Bonds14

About (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride

(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 157101203) has the molecular formula C70H97ClN30O11 and a molecular weight of 1570.20 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
PubChem CID157101203
Molecular FormulaC70H97ClN30O11
Molecular Weight1570.20 g/mol
Exact Mass1568.76
IUPAC Name(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
SMILESC[C@H](N)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1
InChIInChI=1S/C25H34N10O4.C20H26N10O2.C17H21N9O.C8H15NO4.ClH/c1-15(30-24(37)39-25(2,3)4)21(36)34-6-5-17(13-34)35-14-29-19-18(16-11-27-22(26)28-12-16)31-23(32-20(19)35)33-7-9-38-10-8-33;1-12(21)18(31)29-3-2-14(10-29)30-11-25-16-15(13-8-23-19(22)24-9-13)26-20(27-17(16)30)28-4-6-32-7-5-28;18-16-20-7-11(8-21-16)13-14-15(26(10-22-14)12-1-2-19-9-12)24-17(23-13)25-3-5-27-6-4-25;1-5(6(10)11)9-7(12)13-8(2,3)4;/h11-12,14-15,17H,5-10,13H2,1-4H3,(H,30,37)(H2,26,27,28);8-9,11-12,14H,2-7,10,21H2,1H3,(H2,22,23,24);7-8,10,12,19H,1-6,9H2,(H2,18,20,21);5H,1-4H3,(H,9,12)(H,10,11);1H/t15-,17?;12-,14?;;5-;/m00.0./s1
InChIKeyFYDIYMYCFYPDPT-WCVSAUPESA-N
XLogP2.85
TPSA516.24 Ų
H-Bond Donors8
H-Bond Acceptors36
Rotatable Bonds14
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001570.20
LogP ≤ 52.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1036

Analyze (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58285276
tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58285278
5-[2-Morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]propyl]purin-6-yl]pyrimidin-2-amine
CID 70269089
tert-butyl N-[1-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 70929726
tert-butyl N-[1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 76741074
Bis[2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 141253942
Bis[2-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-4-methylpiperazin-1-yl]methanone
CID 141253943
5-[2-Morpholin-4-yl-9-[1-[[5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-yl]amino]butan-2-yl]purin-6-yl]pyrimidin-2-amine
CID 143785501
2-[4-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]piperidin-1-yl]-N,N-dimethyl-2-oxoacetamide;2-(dimethylamino)-2-oxoacetyl chloride;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
CID 157210451
2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;tert-butyl 2-amino-6-chloropurine-9-carboxylate;tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;2-[2-(pentylamino)-6-(propan-2-ylamino)purin-9-yl]acetic acid
CID 157468140
Acetaldehyde;5-[9-(1-ethylpiperidin-4-yl)-2-morpholin-4-ylpurin-6-yl]pyrimidin-2-amine;methane;5-(2-morpholin-4-yl-9-piperidin-4-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride
CID 157586894
2-[6-Anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-anilino-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(prop-2-enylamino)purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
CID 157588183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride (CID 157101203) is (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is C[C@H](N)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(n2cnc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc32)C1.C[C@H](NC(=O)OC(C)(C)C)C(=O)O.Cl.Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCNC2)cn1.
What is the InChIKey of (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is FYDIYMYCFYPDPT-WCVSAUPESA-N. The full InChI is InChI=1S/C25H34N10O4.C20H26N10O2.C17H21N9O.C8H15NO4.ClH/c1-15(30-24(37)39-25(2,3)4)21(36)34-6-5-17(13-34)35-14-29-19-18(16-11-27-22(26)28-12-16)31-23(32-20(19)35)33-7-9-38-10-8-33;1-12(21)18(31)29-3-2-14(10-29)30-11-25-16-15(13-8-23-19(22)24-9-13)26-20(27-17(16)30)28-4-6-32-7-5-28;18-16-20-7-11(8-21-16)13-14-15(26(10-22-14)12-1-2-19-9-12)24-17(23-13)25-3-5-27-6-4-25;1-5(6(10)11)9-7(12)13-8(2,3)4;/h11-12,14-15,17H,5-10,13H2,1-4H3,(H,30,37)(H2,26,27,28);8-9,11-12,14H,2-7,10,21H2,1H3,(H2,22,23,24);7-8,10,12,19H,1-6,9H2,(H2,18,20,21);5H,1-4H3,(H,9,12)(H,10,11);1H/t15-,17?;12-,14?;;5-;/m00.0./s1.
What are the key properties of (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride?
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 1570.20 g/mol, XLogP of 2.85, 14 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one;tert-butyl N-[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;5-(2-morpholin-4-yl-9-pyrrolidin-3-ylpurin-6-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 157101203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).