[(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone

C20H29N5O2 — CID 163313638

IUPAC[(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESCCCO[C@@H]1C[C@@H](C(=O)N2CCCC2)CC[C@H]1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C20H29N5O2/c1-2-11-27-17-12-14(20(26)25-9-3-4-10-25)5-6-16(17)24-19-15-7-8-21-18(15)22-13-23-19/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H2,21,22,23,24)/t14-,16+,17+/m0/s1
InChIKeyTZHKXVNMVIWTMS-USXIJHARSA-N
MW371.49 g/mol
LogP2.96
Rot. Bonds6

About [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone

[(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone (PubChem CID 163313638) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone
PubChem CID163313638
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name[(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone
SMILESCCCO[C@@H]1C[C@@H](C(=O)N2CCCC2)CC[C@H]1Nc1ncnc2[nH]ccc12
InChIInChI=1S/C20H29N5O2/c1-2-11-27-17-12-14(20(26)25-9-3-4-10-25)5-6-16(17)24-19-15-7-8-21-18(15)22-13-23-19/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H2,21,22,23,24)/t14-,16+,17+/m0/s1
InChIKeyTZHKXVNMVIWTMS-USXIJHARSA-N
XLogP2.96
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-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

1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
1-methyl-N-[(1R,2R,5S)-5-(piperidine-1-carbonyl)-2-propoxycyclohexyl]imidazole-4-carboxamide
CID 155914685
3-methyl-N-[(1R,2R,5S)-5-(piperidine-1-carbonyl)-2-propoxycyclohexyl]pyridine-2-carboxamide
CID 155918781
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56968326
1-methyl-N-[(1R,2R,4S)-4-(morpholine-4-carbonyl)-2-propoxycyclohexyl]imidazole-4-carboxamide
CID 155917918
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
CID 118115901
N-[1-(2-methylpropyl)piperidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 136522620
[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
CID 125440514
N-methyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]acetamide
CID 136522623
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 155915876
[(1S,3R,4R)-4-amino-3-propoxycyclohexyl]-[4-(4-methylphenoxy)piperidin-1-yl]methanone
CID 155508194

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone (CID 163313638) is [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone is CCCO[C@@H]1C[C@@H](C(=O)N2CCCC2)CC[C@H]1Nc1ncnc2[nH]ccc12.
What is the InChIKey of [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone?
The InChIKey is TZHKXVNMVIWTMS-USXIJHARSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-2-11-27-17-12-14(20(26)25-9-3-4-10-25)5-6-16(17)24-19-15-7-8-21-18(15)22-13-23-19/h7-8,13-14,16-17H,2-6,9-12H2,1H3,(H2,21,22,23,24)/t14-,16+,17+/m0/s1.
What are the key properties of [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone?
[(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone has a molecular weight of 371.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-3-propoxy-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 163313638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).