(4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

C15H19N5O — CID 71622434

IUPAC(4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C15H19N5O/c1-20(15-12-2-3-16-14(12)18-8-19-15)11-4-9-6-13(21)17-7-10(9)5-11/h2-3,8-11H,4-7H2,1H3,(H,17,21)(H,16,18,19)/t9-,10+,11-/m1/s1
InChIKeyPJQRHTCLLFABDO-OUAUKWLOSA-N
MW285.35 g/mol
LogP1.31
Rot. Bonds2

About (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

(4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (PubChem CID 71622434) has the molecular formula C15H19N5O and a molecular weight of 285.35 g/mol. Its IUPAC name is (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
PubChem CID71622434
Molecular FormulaC15H19N5O
Molecular Weight285.35 g/mol
Exact Mass285.16
IUPAC Name(4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one
SMILESCN(c1ncnc2[nH]ccc12)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1
InChIInChI=1S/C15H19N5O/c1-20(15-12-2-3-16-14(12)18-8-19-15)11-4-9-6-13(21)17-7-10(9)5-11/h2-3,8-11H,4-7H2,1H3,(H,17,21)(H,16,18,19)/t9-,10+,11-/m1/s1
InChIKeyPJQRHTCLLFABDO-OUAUKWLOSA-N
XLogP1.31
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The IUPAC name of (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one (CID 71622434) is (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one.
What is the SMILES notation for (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The canonical SMILES for (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is CN(c1ncnc2[nH]ccc12)[C@H]1C[C@H]2CNC(=O)C[C@H]2C1.
What is the InChIKey of (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
The InChIKey is PJQRHTCLLFABDO-OUAUKWLOSA-N. The full InChI is InChI=1S/C15H19N5O/c1-20(15-12-2-3-16-14(12)18-8-19-15)11-4-9-6-13(21)17-7-10(9)5-11/h2-3,8-11H,4-7H2,1H3,(H,17,21)(H,16,18,19)/t9-,10+,11-/m1/s1.
What are the key properties of (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one?
(4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one has a molecular weight of 285.35 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7aR)-6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one is sourced from PubChem (CID 71622434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).