4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C27H44N6O — CID 146403040

IUPAC4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H44N6O/c1-3-4-19(2)30-27-29-17-24-25(18-33(26(24)31-27)22-5-7-23(34)8-6-22)20-11-15-32(16-12-20)21-9-13-28-14-10-21/h17-23,28,34H,3-16H2,1-2H3,(H,29,30,31)/t19-,22?,23?/m0/s1
InChIKeyHQVPUZZSOUVIPN-BVVFMGSASA-N
MW468.69 g/mol
LogP4.44
Rot. Bonds7

About 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146403040) has the molecular formula C27H44N6O and a molecular weight of 468.69 g/mol. Its IUPAC name is 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146403040
Molecular FormulaC27H44N6O
Molecular Weight468.69 g/mol
Exact Mass468.36
IUPAC Name4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H44N6O/c1-3-4-19(2)30-27-29-17-24-25(18-33(26(24)31-27)22-5-7-23(34)8-6-22)20-11-15-32(16-12-20)21-9-13-28-14-10-21/h17-23,28,34H,3-16H2,1-2H3,(H,29,30,31)/t19-,22?,23?/m0/s1
InChIKeyHQVPUZZSOUVIPN-BVVFMGSASA-N
XLogP4.44
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146403040) is 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is HQVPUZZSOUVIPN-BVVFMGSASA-N. The full InChI is InChI=1S/C27H44N6O/c1-3-4-19(2)30-27-29-17-24-25(18-33(26(24)31-27)22-5-7-23(34)8-6-22)20-11-15-32(16-12-20)21-9-13-28-14-10-21/h17-23,28,34H,3-16H2,1-2H3,(H,29,30,31)/t19-,22?,23?/m0/s1.
What are the key properties of 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 468.69 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146403040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).