[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone

C27H37N7O2 — CID 146402954

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
SMILESCCCC(C)Nc1ncc2c(C3CCN(C(=O)c4ccnnc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N7O2/c1-3-4-18(2)31-27-28-16-23-24(17-34(25(23)32-27)21-5-7-22(35)8-6-21)19-10-13-33(14-11-19)26(36)20-9-12-29-30-15-20/h9,12,15-19,21-22,35H,3-8,10-11,13-14H2,1-2H3,(H,28,31,32)
InChIKeyKFXRRWQDJNJMKE-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.32
Rot. Bonds7

About [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone

[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone (PubChem CID 146402954) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
PubChem CID146402954
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone
SMILESCCCC(C)Nc1ncc2c(C3CCN(C(=O)c4ccnnc4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N7O2/c1-3-4-18(2)31-27-28-16-23-24(17-34(25(23)32-27)21-5-7-22(35)8-6-21)19-10-13-33(14-11-19)26(36)20-9-12-29-30-15-20/h9,12,15-19,21-22,35H,3-8,10-11,13-14H2,1-2H3,(H,28,31,32)
InChIKeyKFXRRWQDJNJMKE-UHFFFAOYSA-N
XLogP4.32
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-difluorophenyl)-[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402972
[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
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 146402916
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-phenylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 157407879
1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 146402965
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-pyrrolidin-3-yl]methanone
CID 146402890
4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146403019
[1-(2-fluoroethyl)piperidin-4-yl]-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 146402992
4-[5-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 146402947
cyclopenta-1,4-dien-1-yl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-3-ylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridin-3-ylmethanone;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(3H-pyrrol-2-yl)methanone
CID 160976915
cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]butan-1-one;4-[5-(1-methylsulfonylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-pentan-2-yl]amino]-5-(1-propylsulfonylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
CID 157300789
(3,5-dimethylphenyl)-[4-[2-(2-ethylbutylamino)-7-(4-hydroxycyclohexyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 158049886

Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone (CID 146402954) is [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone is CCCC(C)Nc1ncc2c(C3CCN(C(=O)c4ccnnc4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone?
The InChIKey is KFXRRWQDJNJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-3-4-18(2)31-27-28-16-23-24(17-34(25(23)32-27)21-5-7-22(35)8-6-21)19-10-13-33(14-11-19)26(36)20-9-12-29-30-15-20/h9,12,15-19,21-22,35H,3-8,10-11,13-14H2,1-2H3,(H,28,31,32).
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone?
[4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone has a molecular weight of 491.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-(pentan-2-ylamino)pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 146402954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).