[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine

C71H79N25O2S — CID 157126746

IUPAC[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@@H]4CC[C@H](N)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CC[C@H](N)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1
InChIInChI=1S/C25H27N9O2S.2C23H26N8/c1-33-13-18(11-29-33)16-3-2-4-17(7-16)21-28-12-20(22(30-21)27-10-15-8-26-9-15)23-31-32-24(37-23)25(36)34-6-5-19(35)14-34;1-30-13-17(10-26-30)15-4-3-5-16(8-15)22-25-12-21(18-11-27-31(2)14-18)23(29-22)28-20-7-6-19(24)9-20;1-30-9-8-21(29-30)20-13-25-22(28-23(20)27-19-7-6-18(24)11-19)16-5-3-4-15(10-16)17-12-26-31(2)14-17/h2-4,7,11-13,15,19,26,35H,5-6,8-10,14H2,1H3,(H,27,28,30);3-5,8,10-14,19-20H,6-7,9,24H2,1-2H3,(H,25,28,29);3-5,8-10,12-14,18-19H,6-7,11,24H2,1-2H3,(H,25,27,28)/t19-;19-,20+;18-,19+/m100/s1
InChIKeyAIPAIMKIKCXFDR-ZYIARPDVSA-N
MW1346.65 g/mol
LogP8.37
Rot. Bonds17

About [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine

[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 157126746) has the molecular formula C71H79N25O2S and a molecular weight of 1346.65 g/mol. Its IUPAC name is [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Name[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine
PubChem CID157126746
Molecular FormulaC71H79N25O2S
Molecular Weight1346.65 g/mol
Exact Mass1345.66
IUPAC Name[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@@H]4CC[C@H](N)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CC[C@H](N)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1
InChIInChI=1S/C25H27N9O2S.2C23H26N8/c1-33-13-18(11-29-33)16-3-2-4-17(7-16)21-28-12-20(22(30-21)27-10-15-8-26-9-15)23-31-32-24(37-23)25(36)34-6-5-19(35)14-34;1-30-13-17(10-26-30)15-4-3-5-16(8-15)22-25-12-21(18-11-27-31(2)14-18)23(29-22)28-20-7-6-19(24)9-20;1-30-9-8-21(29-30)20-13-25-22(28-23(20)27-19-7-6-18(24)11-19)16-5-3-4-15(10-16)17-12-26-31(2)14-17/h2-4,7,11-13,15,19,26,35H,5-6,8-10,14H2,1H3,(H,27,28,30);3-5,8,10-14,19-20H,6-7,9,24H2,1-2H3,(H,25,28,29);3-5,8-10,12-14,18-19H,6-7,11,24H2,1-2H3,(H,25,27,28)/t19-;19-,20+;18-,19+/m100/s1
InChIKeyAIPAIMKIKCXFDR-ZYIARPDVSA-N
XLogP8.37
TPSA332.92 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001346.65
LogP ≤ 58.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Analyze [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine with MolForge

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Related Compounds

((R)-3-Hydroxy-pyrrolidin-1-yl)-(5-{4-isopropylamino-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-5-yl}-[1,3,4]thiadiazol-2-yl)-methanone
CID 121347759
[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 121347848
[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 121357804
(3-Hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 121347761
[(3R)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;hydrochloride
CID 121347847
(3-Hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone;hydrochloride
CID 121347849
(3-Hydroxypyrrolidin-1-yl)-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 121347850
tert-butyl 3-[[5-[5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 121347897
Tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 121347898
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(propan-2-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 132011720
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-[2-[3-(1-methylpyrazol-4-yl)phenyl]-4-(piperidin-3-ylamino)pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]methanone
CID 132011721
N-cyclobutyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetamide;2-[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]acetic acid
CID 157271027

Frequently Asked Questions

What is the IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The IUPAC name of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 157126746) is [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The canonical SMILES for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(N[C@@H]4CC[C@H](N)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(N[C@@H]4CC[C@H](N)C4)n3)c2)cn1.Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CC[C@@H](O)C5)s4)c(NCC4CNC4)n3)c2)cn1.
What is the InChIKey of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The InChIKey is AIPAIMKIKCXFDR-ZYIARPDVSA-N. The full InChI is InChI=1S/C25H27N9O2S.2C23H26N8/c1-33-13-18(11-29-33)16-3-2-4-17(7-16)21-28-12-20(22(30-21)27-10-15-8-26-9-15)23-31-32-24(37-23)25(36)34-6-5-19(35)14-34;1-30-13-17(10-26-30)15-4-3-5-16(8-15)22-25-12-21(18-11-27-31(2)14-18)23(29-22)28-20-7-6-19(24)9-20;1-30-9-8-21(29-30)20-13-25-22(28-23(20)27-19-7-6-18(24)11-19)16-5-3-4-15(10-16)17-12-26-31(2)14-17/h2-4,7,11-13,15,19,26,35H,5-6,8-10,14H2,1H3,(H,27,28,30);3-5,8,10-14,19-20H,6-7,9,24H2,1-2H3,(H,25,28,29);3-5,8-10,12-14,18-19H,6-7,11,24H2,1-2H3,(H,25,27,28)/t19-;19-,20+;18-,19+/m100/s1.
What are the key properties of [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine?
[5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine has a molecular weight of 1346.65 g/mol, XLogP of 8.37, 17 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(azetidin-3-ylmethylamino)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine;cis-(1S,3R)-3-N-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 157126746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).