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

C30H41N5O2 — CID 158203707

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H41N5O2/c1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t21-,24?,25?/m0/s1
InChIKeyGBFYICZSVKJXSJ-ANYOXOOPSA-N
MW503.69 g/mol
LogP5.84
Rot. Bonds7

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

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 158203707) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID158203707
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C30H41N5O2/c1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t21-,24?,25?/m0/s1
InChIKeyGBFYICZSVKJXSJ-ANYOXOOPSA-N
XLogP5.84
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone (CID 158203707) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cccc(C)c4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is GBFYICZSVKJXSJ-ANYOXOOPSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-4-6-21(3)32-30-31-18-26-27(19-35(28(26)33-30)24-9-11-25(36)12-10-24)22-13-15-34(16-14-22)29(37)23-8-5-7-20(2)17-23/h5,7-8,17-19,21-22,24-25,36H,4,6,9-16H2,1-3H3,(H,31,32,33)/t21-,24?,25?/m0/s1.
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 503.69 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 158203707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).