1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

C20H25N7O2 — CID 90168708

IUPAC1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(C)c2)n3C)C1
InChIInChI=1S/C20H25N7O2/c1-5-15(28)27-7-6-14(10-27)24-17-16-19(23-11-22-17)26(3)18(25-16)13-8-12(2)20(29-4)21-9-13/h8-9,11,14H,5-7,10H2,1-4H3,(H,22,23,24)/t14-/m0/s1
InChIKeyQBXVPESHRNAPDT-AWEZNQCLSA-N
MW395.47 g/mol
LogP2.17
Rot. Bonds5

About 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 90168708) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID90168708
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(C)c2)n3C)C1
InChIInChI=1S/C20H25N7O2/c1-5-15(28)27-7-6-14(10-27)24-17-16-19(23-11-22-17)26(3)18(25-16)13-8-12(2)20(29-4)21-9-13/h8-9,11,14H,5-7,10H2,1-4H3,(H,22,23,24)/t14-/m0/s1
InChIKeyQBXVPESHRNAPDT-AWEZNQCLSA-N
XLogP2.17
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one (CID 90168708) is 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(C)c2)n3C)C1.
What is the InChIKey of 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is QBXVPESHRNAPDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-5-15(28)27-7-6-14(10-27)24-17-16-19(23-11-22-17)26(3)18(25-16)13-8-12(2)20(29-4)21-9-13/h8-9,11,14H,5-7,10H2,1-4H3,(H,22,23,24)/t14-/m0/s1.
What are the key properties of 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 395.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90168708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).