5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide

C18H19ClFN7O — CID 164553022

IUPAC5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2cccc(F)n2)nc(NCCc2cn[nH]c2)c1Cl
InChIInChI=1S/C18H19ClFN7O/c1-10(13-4-3-5-14(20)26-13)25-18(28)17-24-11(2)15(19)16(27-17)21-7-6-12-8-22-23-9-12/h3-5,8-10H,6-7H2,1-2H3,(H,22,23)(H,25,28)(H,21,24,27)/t10-/m1/s1
InChIKeyXURHALBFDJVEOB-SNVBAGLBSA-N
MW403.85 g/mol
LogP2.84
Rot. Bonds7

About 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide

5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (PubChem CID 164553022) has the molecular formula C18H19ClFN7O and a molecular weight of 403.85 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
PubChem CID164553022
Molecular FormulaC18H19ClFN7O
Molecular Weight403.85 g/mol
Exact Mass403.13
IUPAC Name5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)N[C@H](C)c2cccc(F)n2)nc(NCCc2cn[nH]c2)c1Cl
InChIInChI=1S/C18H19ClFN7O/c1-10(13-4-3-5-14(20)26-13)25-18(28)17-24-11(2)15(19)16(27-17)21-7-6-12-8-22-23-9-12/h3-5,8-10H,6-7H2,1-2H3,(H,22,23)(H,25,28)(H,21,24,27)/t10-/m1/s1
InChIKeyXURHALBFDJVEOB-SNVBAGLBSA-N
XLogP2.84
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164553039
N-[1-(6-fluoro-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 170692811
4,5-dimethyl-N-[1-(6-methyl-2-pyridinyl)ethyl]-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552930
N-[(1R)-1-(3-methoxy-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552937
N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552975
N-[2-(3-fluoro-4-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552921
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone;fluorobenzene
CID 164552891
N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552889
(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone
CID 164552944
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 164552880
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-(3-phenylmorpholin-4-yl)methanone
CID 170692829
N-[(2R)-1-(6-methyl-2-pyridinyl)propan-2-yl]-3-(1H-pyrazol-4-yl)propanamide
CID 124753193

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (CID 164553022) is 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is Cc1nc(C(=O)N[C@H](C)c2cccc(F)n2)nc(NCCc2cn[nH]c2)c1Cl.
What is the InChIKey of 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The InChIKey is XURHALBFDJVEOB-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H19ClFN7O/c1-10(13-4-3-5-14(20)26-13)25-18(28)17-24-11(2)15(19)16(27-17)21-7-6-12-8-22-23-9-12/h3-5,8-10H,6-7H2,1-2H3,(H,22,23)(H,25,28)(H,21,24,27)/t10-/m1/s1.
What are the key properties of 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide has a molecular weight of 403.85 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is sourced from PubChem (CID 164553022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).