(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone

C19H18ClF2N5O — CID 58485750

IUPAC(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone
SMILESNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12
InChIInChI=1S/C19H18ClF2N5O/c20-16-12(15(28)13-8-24-18-14(13)17(23)25-9-26-18)2-1-11(27-16)7-10-3-5-19(21,22)6-4-10/h1-2,8-10H,3-7H2,(H3,23,24,25,26)
InChIKeyIRCVYGFHGSXVIO-UHFFFAOYSA-N
MW405.84 g/mol
LogP4.19
Rot. Bonds4

About (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone

(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone (PubChem CID 58485750) has the molecular formula C19H18ClF2N5O and a molecular weight of 405.84 g/mol. Its IUPAC name is (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone
PubChem CID58485750
Molecular FormulaC19H18ClF2N5O
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone
SMILESNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12
InChIInChI=1S/C19H18ClF2N5O/c20-16-12(15(28)13-8-24-18-14(13)17(23)25-9-26-18)2-1-11(27-16)7-10-3-5-19(21,22)6-4-10/h1-2,8-10H,3-7H2,(H3,23,24,25,26)
InChIKeyIRCVYGFHGSXVIO-UHFFFAOYSA-N
XLogP4.19
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Elbimilast
CID 9803446
Plx8394
CID 90116675
N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
(3S)-N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 90116353
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
(4-Chlorophenyl)-[5-(1-Piperidin-4-Ylpyrazol-4-Yl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]methanone
CID 122164606
7-(2-Aminopyrimidin-5-yl)-1-{[(1r)-1-cyclopropyl-2,2,2-trifluoroethyl]amino}-5h-pyrido[4,3-b]indole-4-carboxamide
CID 42622934
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 90683761
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
JAK1 inhibitor 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
N-[3-(6-chloro-3-pyridinyl)propyl]-2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 57766724

Frequently Asked Questions

What is the IUPAC name of (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone?
The IUPAC name of (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone (CID 58485750) is (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone.
What is the SMILES notation for (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone?
The canonical SMILES for (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone is Nc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12.
What is the InChIKey of (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone?
The InChIKey is IRCVYGFHGSXVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N5O/c20-16-12(15(28)13-8-24-18-14(13)17(23)25-9-26-18)2-1-11(27-16)7-10-3-5-19(21,22)6-4-10/h1-2,8-10H,3-7H2,(H3,23,24,25,26).
What are the key properties of (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone?
(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone has a molecular weight of 405.84 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58485750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).