[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone

C21H25Cl2N7O — CID 138710508

IUPAC[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCCn1cc(Cl)c2cnc(Nc3cn([C@@H]4CCN(C(=O)C5CCCC5)C4)nc3Cl)nc21
InChIInChI=1S/C21H25Cl2N7O/c1-2-28-11-16(22)15-9-24-21(26-19(15)28)25-17-12-30(27-18(17)23)14-7-8-29(10-14)20(31)13-5-3-4-6-13/h9,11-14H,2-8,10H2,1H3,(H,24,25,26)/t14-/m1/s1
InChIKeyPBALELYNTCMBHG-CQSZACIVSA-N
MW462.39 g/mol
LogP4.66
Rot. Bonds5

About [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone

[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone (PubChem CID 138710508) has the molecular formula C21H25Cl2N7O and a molecular weight of 462.39 g/mol. Its IUPAC name is [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
PubChem CID138710508
Molecular FormulaC21H25Cl2N7O
Molecular Weight462.39 g/mol
Exact Mass461.15
IUPAC Name[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCCn1cc(Cl)c2cnc(Nc3cn([C@@H]4CCN(C(=O)C5CCCC5)C4)nc3Cl)nc21
InChIInChI=1S/C21H25Cl2N7O/c1-2-28-11-16(22)15-9-24-21(26-19(15)28)25-17-12-30(27-18(17)23)14-7-8-29(10-14)20(31)13-5-3-4-6-13/h9,11-14H,2-8,10H2,1H3,(H,24,25,26)/t14-/m1/s1
InChIKeyPBALELYNTCMBHG-CQSZACIVSA-N
XLogP4.66
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 138710500
5-chloro-N-(3-chloro-1-cyclopropylpyrazol-4-yl)-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138710573
[3-[3-chloro-4-[(3-chloro-1-ethylpyrazolo[3,4-d]pyrimidin-6-yl)amino]pyrazol-1-yl]azetidin-1-yl]-cyclopropylmethanone
CID 138710565
[4-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]azepan-1-yl]-cyclopropylmethanone;3-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine;3-chloro-N-[5-chloro-1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 164975065
5-chloro-N-[3-chloro-1-(1-methylsulfonylazepan-4-yl)pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-2-amine
CID 165098636
5-chloro-N-[3-chloro-1-(4-fluorophenyl)pyrazol-4-yl]-7-ethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 138711071
3-chloro-N-[3-chloro-1-(1-cyclopropylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1-methylpyrazolo[3,4-d]pyrimidin-6-amine
CID 165008450
5-chloro-7-methyl-N-[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 163700363
N-[1-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]pyrazol-3-yl]acetamide
CID 129004093
[4-(4-amino-3-chloropyrazol-1-yl)azepan-1-yl]-cyclopropylmethanone
CID 138710724
tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 168889391
(E)-3-amino-2-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]-N-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methyl]prop-2-enimidoyl chloride
CID 166853685

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone (CID 138710508) is [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone is CCn1cc(Cl)c2cnc(Nc3cn([C@@H]4CCN(C(=O)C5CCCC5)C4)nc3Cl)nc21.
What is the InChIKey of [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
The InChIKey is PBALELYNTCMBHG-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25Cl2N7O/c1-2-28-11-16(22)15-9-24-21(26-19(15)28)25-17-12-30(27-18(17)23)14-7-8-29(10-14)20(31)13-5-3-4-6-13/h9,11-14H,2-8,10H2,1H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone?
[(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone has a molecular weight of 462.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-chloro-4-[(5-chloro-7-ethylpyrrolo[2,3-d]pyrimidin-2-yl)amino]pyrazol-1-yl]pyrrolidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 138710508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).