[4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

C31H44N6O2 — CID 146402990

IUPAC[4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H44N6O2/c1-5-6-21(2)33-31-32-19-27-28(20-37(29(27)34-31)25-11-13-26(38)14-12-25)22-15-17-36(18-16-22)30(39)23-7-9-24(10-8-23)35(3)4/h7-10,19-22,25-26,38H,5-6,11-18H2,1-4H3,(H,32,33,34)/t21-,25?,26?/m0/s1
InChIKeyWTBRDNQZOOILBP-PMWKKSSLSA-N
MW532.73 g/mol
LogP5.59
Rot. Bonds8

About [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone

[4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (PubChem CID 146402990) has the molecular formula C31H44N6O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
PubChem CID146402990
Molecular FormulaC31H44N6O2
Molecular Weight532.73 g/mol
Exact Mass532.35
IUPAC Name[4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C31H44N6O2/c1-5-6-21(2)33-31-32-19-27-28(20-37(29(27)34-31)25-11-13-26(38)14-12-25)22-15-17-36(18-16-22)30(39)23-7-9-24(10-8-23)35(3)4/h7-10,19-22,25-26,38H,5-6,11-18H2,1-4H3,(H,32,33,34)/t21-,25?,26?/m0/s1
InChIKeyWTBRDNQZOOILBP-PMWKKSSLSA-N
XLogP5.59
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone (CID 146402990) is [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccc(N(C)C)cc4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
The InChIKey is WTBRDNQZOOILBP-PMWKKSSLSA-N. The full InChI is InChI=1S/C31H44N6O2/c1-5-6-21(2)33-31-32-19-27-28(20-37(29(27)34-31)25-11-13-26(38)14-12-25)22-15-17-36(18-16-22)30(39)23-7-9-24(10-8-23)35(3)4/h7-10,19-22,25-26,38H,5-6,11-18H2,1-4H3,(H,32,33,34)/t21-,25?,26?/m0/s1.
What are the key properties of [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone?
[4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone has a molecular weight of 532.73 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 146402990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).