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

C28H40N6O — CID 118443585

IUPAC4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H40N6O/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33)/t19-,23?,24?/m0/s1
InChIKeyXJVMKCJCQDTBQW-HLJPNSHOSA-N
MW476.67 g/mol
LogP5.34
Rot. Bonds8

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

4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 118443585) has the molecular formula C28H40N6O and a molecular weight of 476.67 g/mol. Its IUPAC name is 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID118443585
Molecular FormulaC28H40N6O
Molecular Weight476.67 g/mol
Exact Mass476.33
IUPAC Name4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C28H40N6O/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33)/t19-,23?,24?/m0/s1
InChIKeyXJVMKCJCQDTBQW-HLJPNSHOSA-N
XLogP5.34
TPSA87.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]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-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 118443585) is 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(-c3ccc(NC4CCNCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is XJVMKCJCQDTBQW-HLJPNSHOSA-N. The full InChI is InChI=1S/C28H40N6O/c1-3-4-19(2)31-28-30-17-25-26(18-34(27(25)33-28)23-9-11-24(35)12-10-23)20-5-7-21(8-6-20)32-22-13-15-29-16-14-22/h5-8,17-19,22-24,29,32,35H,3-4,9-16H2,1-2H3,(H,30,31,33)/t19-,23?,24?/m0/s1.
What are the key properties of 4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-pentan-2-yl]amino]-5-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 476.67 g/mol, XLogP of 5.34, 8 rotatable bonds, 4 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-[4-(piperidin-4-ylamino)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 118443585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).