(2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

C21H31N7O — CID 24983461

IUPAC(2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIInChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
InChIKeyDLPIYBKBHMZCJI-WBVHZDCISA-N
MW397.53 g/mol
LogP3.60
Rot. Bonds8

About (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

(2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (PubChem CID 24983461) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
PubChem CID24983461
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name(2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
SMILESCC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIInChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
InChIKeyDLPIYBKBHMZCJI-WBVHZDCISA-N
XLogP3.60
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The IUPAC name of (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol (CID 24983461) is (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol.
What is the SMILES notation for (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The canonical SMILES for (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is CC[C@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@@H](C)O.
What is the InChIKey of (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
The InChIKey is DLPIYBKBHMZCJI-WBVHZDCISA-N. The full InChI is InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1.
What are the key properties of (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol?
(2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol has a molecular weight of 397.53 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol is sourced from PubChem (CID 24983461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).