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

C32H45N5O — CID 146403029

IUPAC4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESC[C@H](Nc1ncc2c(C3CCN(CC4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1)c1ccccc1
InChIInChI=1S/C32H45N5O/c1-23(25-10-6-3-7-11-25)34-32-33-20-29-30(22-37(31(29)35-32)27-12-14-28(38)15-13-27)26-16-18-36(19-17-26)21-24-8-4-2-5-9-24/h3,6-7,10-11,20,22-24,26-28,38H,2,4-5,8-9,12-19,21H2,1H3,(H,33,34,35)/t23-,27?,28?/m0/s1
InChIKeyBIAQHMCYVBCQBG-GHXQVECXSA-N
MW515.75 g/mol
LogP6.84
Rot. Bonds7

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

4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146403029) has the molecular formula C32H45N5O and a molecular weight of 515.75 g/mol. Its IUPAC name is 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146403029
Molecular FormulaC32H45N5O
Molecular Weight515.75 g/mol
Exact Mass515.36
IUPAC Name4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESC[C@H](Nc1ncc2c(C3CCN(CC4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1)c1ccccc1
InChIInChI=1S/C32H45N5O/c1-23(25-10-6-3-7-11-25)34-32-33-20-29-30(22-37(31(29)35-32)27-12-14-28(38)15-13-27)26-16-18-36(19-17-26)21-24-8-4-2-5-9-24/h3,6-7,10-11,20,22-24,26-28,38H,2,4-5,8-9,12-19,21H2,1H3,(H,33,34,35)/t23-,27?,28?/m0/s1
InChIKeyBIAQHMCYVBCQBG-GHXQVECXSA-N
XLogP6.84
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]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-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146403029) is 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is C[C@H](Nc1ncc2c(C3CCN(CC4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1)c1ccccc1.
What is the InChIKey of 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is BIAQHMCYVBCQBG-GHXQVECXSA-N. The full InChI is InChI=1S/C32H45N5O/c1-23(25-10-6-3-7-11-25)34-32-33-20-29-30(22-37(31(29)35-32)27-12-14-28(38)15-13-27)26-16-18-36(19-17-26)21-24-8-4-2-5-9-24/h3,6-7,10-11,20,22-24,26-28,38H,2,4-5,8-9,12-19,21H2,1H3,(H,33,34,35)/t23-,27?,28?/m0/s1.
What are the key properties of 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 515.75 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(cyclohexylmethyl)piperidin-4-yl]-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146403029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).