[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone

C18H18ClN5O — CID 134282929

IUPAC[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone
SMILESN[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)C1
InChIInChI=1S/C18H18ClN5O/c19-14-4-2-1-3-12(14)16(25)13-8-21-17-15(13)18(23-9-22-17)24-11-6-5-10(20)7-11/h1-4,8-11H,5-7,20H2,(H2,21,22,23,24)/t10-,11+/m0/s1
InChIKeyIBCAPQOIVAGVOA-WDEREUQCSA-N
MW355.83 g/mol
LogP3.13
Rot. Bonds4

About [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone

[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone (PubChem CID 134282929) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone
PubChem CID134282929
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone
SMILESN[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)C1
InChIInChI=1S/C18H18ClN5O/c19-14-4-2-1-3-12(14)16(25)13-8-21-17-15(13)18(23-9-22-17)24-11-6-5-10(20)7-11/h1-4,8-11H,5-7,20H2,(H2,21,22,23,24)/t10-,11+/m0/s1
InChIKeyIBCAPQOIVAGVOA-WDEREUQCSA-N
XLogP3.13
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
2-amino-5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 153307444
JAK1-IN-38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
(2-chlorophenyl)-[5-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 101884433
1-[3-(4-Amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
CID 10253133
(S)-N-((3-amino-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-chlorobenzamide
CID 46838048
(s)-n-((3-Amino-1-(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-chlorobenzamide
CID 46838049
(S)-N-((3-amino-1-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-chlorobenzamide
CID 46838050
(S)-N-((3-amino-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)-4-chlorobenzamide
CID 46838051
5-(4-chlorophenyl)-3-[3-[[ethyl(methyl)sulfamoyl]amino]-2,6-difluorobenzoyl]-1H-pyrrolo[2,3-b]pyridine
CID 60164663
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-chlorophenyl)urea
CID 67219433

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone (CID 134282929) is [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone is N[C@H]1CC[C@@H](Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)C1.
What is the InChIKey of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone?
The InChIKey is IBCAPQOIVAGVOA-WDEREUQCSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-14-4-2-1-3-12(14)16(25)13-8-21-17-15(13)18(23-9-22-17)24-11-6-5-10(20)7-11/h1-4,8-11H,5-7,20H2,(H2,21,22,23,24)/t10-,11+/m0/s1.
What are the key properties of [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone?
[4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone has a molecular weight of 355.83 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R,3S)-3-aminocyclopentyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 134282929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).