(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

C25H31N9O4 — CID 10577913

IUPAC(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cn1cnc2c(NCC3CCN(C4=NCCN4)CC3)ncnc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H31N9O4/c35-23(36)19(32-25(37)38-14-18-4-2-1-3-5-18)13-34-16-31-20-21(29-15-30-22(20)34)28-12-17-6-10-33(11-7-17)24-26-8-9-27-24/h1-5,15-17,19H,6-14H2,(H,26,27)(H,32,37)(H,35,36)(H,28,29,30)/t19-/m1/s1
InChIKeyCAQDPTLLUBQLQS-LJQANCHMSA-N
MW521.58 g/mol
LogP1.29
Rot. Bonds9

About (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid

(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 10577913) has the molecular formula C25H31N9O4 and a molecular weight of 521.58 g/mol. Its IUPAC name is (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID10577913
Molecular FormulaC25H31N9O4
Molecular Weight521.58 g/mol
Exact Mass521.25
IUPAC Name(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cn1cnc2c(NCC3CCN(C4=NCCN4)CC3)ncnc21)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H31N9O4/c35-23(36)19(32-25(37)38-14-18-4-2-1-3-5-18)13-34-16-31-20-21(29-15-30-22(20)34)28-12-17-6-10-33(11-7-17)24-26-8-9-27-24/h1-5,15-17,19H,6-14H2,(H,26,27)(H,32,37)(H,35,36)(H,28,29,30)/t19-/m1/s1
InChIKeyCAQDPTLLUBQLQS-LJQANCHMSA-N
XLogP1.29
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S)-3-[6-[[4-[(1H-imidazol-2-ylamino)methyl]piperidin-1-yl]amino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068704
(2S)-3-[6-[3-(diaminomethylideneamino)propylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11798027
(2S)-3-[[9-[4-(1H-imidazol-2-ylamino)butyl]purin-6-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101068711
3-[[5-ethyl-6-(4-methoxycarbonylpiperidin-1-yl)pyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68897497
(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 90819488
2-(phenylmethoxycarbonylamino)-3-[[5-propyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 67326809
methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70892271
3-[[6-[4-(6-amino-2-pyridinyl)piperidin-1-yl]-5-methylpyrimidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 67398541
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350
benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate
CID 23577264
2-[4-[[(9-ethylpurin-6-yl)amino]methyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 122141900
(2S)-3-[[1-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-(4-methylphenyl)butanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 70892270

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 10577913) is (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](Cn1cnc2c(NCC3CCN(C4=NCCN4)CC3)ncnc21)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is CAQDPTLLUBQLQS-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N9O4/c35-23(36)19(32-25(37)38-14-18-4-2-1-3-5-18)13-34-16-31-20-21(29-15-30-22(20)34)28-12-17-6-10-33(11-7-17)24-26-8-9-27-24/h1-5,15-17,19H,6-14H2,(H,26,27)(H,32,37)(H,35,36)(H,28,29,30)/t19-/m1/s1.
What are the key properties of (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 521.58 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[6-[[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-4-yl]methylamino]purin-9-yl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10577913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).