trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol

C23H35N5O — CID 21097931

IUPACtrans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCCC(CC)Nc1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2CC(C)C
InChIInChI=1S/C23H35N5O/c1-6-18(7-2)25-21-20-22(28(15-24-20)14-16(3)4)27-19(26-21)10-12-23(29)11-8-9-17(5)13-23/h15-18,29H,6-9,11,13-14H2,1-5H3,(H,25,26,27)/t17-,23-/m1/s1
InChIKeyMADOPIKPFCMZNI-UZUQRXQVSA-N
MW397.57 g/mol
LogP4.38
Rot. Bonds6

About trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol

trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol (PubChem CID 21097931) has the molecular formula C23H35N5O and a molecular weight of 397.57 g/mol. Its IUPAC name is trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
PubChem CID21097931
Molecular FormulaC23H35N5O
Molecular Weight397.57 g/mol
Exact Mass397.28
IUPAC Nametrans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol
SMILESCCC(CC)Nc1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2CC(C)C
InChIInChI=1S/C23H35N5O/c1-6-18(7-2)25-21-20-22(28(15-24-20)14-16(3)4)27-19(26-21)10-12-23(29)11-8-9-17(5)13-23/h15-18,29H,6-9,11,13-14H2,1-5H3,(H,25,26,27)/t17-,23-/m1/s1
InChIKeyMADOPIKPFCMZNI-UZUQRXQVSA-N
XLogP4.38
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3R)-1-[2-[9-benzyl-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 11561054
1-[2-[9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(pentan-3-ylamino)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 68892296
sulfane;trans-(1S,3R)-1-[2-[6-[[(2S)-butan-2-yl]amino]-9-ethynylpurin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 158634962
1-[2-[6-amino-9-(cyclopropylmethyl)purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 69322515
(2S)-2-[[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]methoxy]-N-ethyl-3,4-dihydroxybutanamide
CID 68658475
9-benzyl-2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-N-pentan-3-ylpurin-6-amine
CID 143121119
trans-(1S,3R)-1-[2-[6-[(Z)-butan-2-ylideneamino]-9-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 143121095
trans-(1S,3R)-1-[2-[9-ethynyl-6-[(3-methoxyphenyl)methylamino]purin-2-yl]ethynyl]-3-methylcyclohexan-1-ol
CID 59763808
2-[2-[(3R)-3-methylcyclohexyl]ethynyl]-9-[(4-nitrophenyl)methyl]-N-pentan-3-ylpurin-6-amine
CID 143121098
(2S,3R,5R)-5-[6-amino-2-[2-[(1S,3R)-1-hydroxy-3-methylcyclohexyl]ethynyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58860560
3-[(1-hydroxy-3-methylcyclohexyl)methylamino]-1-(2-methylpropyl)pyrazin-2-one
CID 65118811
trans-(1S,3R)-1-[2-(6-amino-9-prop-2-ynyl-7,8-dihydropurin-2-yl)ethynyl]-3-methylcyclohexan-1-ol
CID 11404155

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol?
The IUPAC name of trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol (CID 21097931) is trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol is CCC(CC)Nc1nc(C#C[C@]2(O)CCC[C@@H](C)C2)nc2c1ncn2CC(C)C.
What is the InChIKey of trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol?
The InChIKey is MADOPIKPFCMZNI-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H35N5O/c1-6-18(7-2)25-21-20-22(28(15-24-20)14-16(3)4)27-19(26-21)10-12-23(29)11-8-9-17(5)13-23/h15-18,29H,6-9,11,13-14H2,1-5H3,(H,25,26,27)/t17-,23-/m1/s1.
What are the key properties of trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol?
trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol has a molecular weight of 397.57 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-methyl-1-[2-[9-(2-methylpropyl)-6-(pentan-3-ylamino)purin-2-yl]ethynyl]cyclohexan-1-ol is sourced from PubChem (CID 21097931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).