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

C28H46N6O — CID 146402904

IUPAC4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H46N6O/c1-3-4-20(2)31-28-30-17-25-26(19-34(27(25)32-28)23-5-7-24(35)8-6-23)22-11-15-33(16-12-22)18-21-9-13-29-14-10-21/h17,19-24,29,35H,3-16,18H2,1-2H3,(H,30,31,32)/t20-,23?,24?/m0/s1
InChIKeyMFMGCNRBRYJVAT-XOYNAWAESA-N
MW482.72 g/mol
LogP4.69
Rot. Bonds8

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

4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146402904) has the molecular formula C28H46N6O and a molecular weight of 482.72 g/mol. Its IUPAC name is 4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-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-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146402904
Molecular FormulaC28H46N6O
Molecular Weight482.72 g/mol
Exact Mass482.37
IUPAC Name4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H46N6O/c1-3-4-20(2)31-28-30-17-25-26(19-34(27(25)32-28)23-5-7-24(35)8-6-23)22-11-15-33(16-12-22)18-21-9-13-29-14-10-21/h17,19-24,29,35H,3-16,18H2,1-2H3,(H,30,31,32)/t20-,23?,24?/m0/s1
InChIKeyMFMGCNRBRYJVAT-XOYNAWAESA-N
XLogP4.69
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.72
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-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-ylmethyl)piperidin-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-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146402904) is 4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-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-ylmethyl)piperidin-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-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is MFMGCNRBRYJVAT-XOYNAWAESA-N. The full InChI is InChI=1S/C28H46N6O/c1-3-4-20(2)31-28-30-17-25-26(19-34(27(25)32-28)23-5-7-24(35)8-6-23)22-11-15-33(16-12-22)18-21-9-13-29-14-10-21/h17,19-24,29,35H,3-16,18H2,1-2H3,(H,30,31,32)/t20-,23?,24?/m0/s1.
What are the key properties of 4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-pentan-2-yl]amino]-5-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 482.72 g/mol, XLogP of 4.69, 8 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-ylmethyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146402904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).