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

C21H22ClF2N5O — CID 58485741

IUPAC[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12
InChIInChI=1S/C21H22ClF2N5O/c1-2-25-19-16-15(10-26-20(16)28-11-27-19)17(30)14-4-3-13(29-18(14)22)9-12-5-7-21(23,24)8-6-12/h3-4,10-12H,2,5-9H2,1H3,(H2,25,26,27,28)
InChIKeyBSDKHOOJMQVBAH-UHFFFAOYSA-N
MW433.89 g/mol
LogP5.04
Rot. Bonds6

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

[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485741) has the molecular formula C21H22ClF2N5O and a molecular weight of 433.89 g/mol. Its IUPAC name is [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID58485741
Molecular FormulaC21H22ClF2N5O
Molecular Weight433.89 g/mol
Exact Mass433.15
IUPAC Name[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12
InChIInChI=1S/C21H22ClF2N5O/c1-2-25-19-16-15(10-26-20(16)28-11-27-19)17(30)14-4-3-13(29-18(14)22)9-12-5-7-21(23,24)8-6-12/h3-4,10-12H,2,5-9H2,1H3,(H2,25,26,27,28)
InChIKeyBSDKHOOJMQVBAH-UHFFFAOYSA-N
XLogP5.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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
8-fluoro-1-(2-methylpropylamino)-5H-pyrido[4,3-b]indole-4-carboxamide
CID 23582639

Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485741) is [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is CCNc1ncnc2[nH]cc(C(=O)c3ccc(CC4CCC(F)(F)CC4)nc3Cl)c12.
What is the InChIKey of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is BSDKHOOJMQVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N5O/c1-2-25-19-16-15(10-26-20(16)28-11-27-19)17(30)14-4-3-13(29-18(14)22)9-12-5-7-21(23,24)8-6-12/h3-4,10-12H,2,5-9H2,1H3,(H2,25,26,27,28).
What are the key properties of [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
[2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 433.89 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-[(4,4-difluorocyclohexyl)methyl]-3-pyridinyl]-[4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).