5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

C22H20ClF2N5O4 — CID 67208213

IUPAC5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESNc1cnc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](O)[C@H](O)[C@@H](CCl)O1
InChIInChI=1S/C22H20ClF2N5O4/c23-7-17-20(32)15(31)6-16(34-17)10-4-5-27-9-14(10)29-22(33)19-13(26)8-28-21(30-19)18-11(24)2-1-3-12(18)25/h1-5,8-9,15-17,20,31-32H,6-7,26H2,(H,29,33)/t15-,16-,17-,20+/m1/s1
InChIKeyBCQMFMXCXCTUAT-VIPLHTEESA-N
MW491.88 g/mol
LogP2.44
Rot. Bonds5

About 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide

5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 67208213) has the molecular formula C22H20ClF2N5O4 and a molecular weight of 491.88 g/mol. Its IUPAC name is 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID67208213
Molecular FormulaC22H20ClF2N5O4
Molecular Weight491.88 g/mol
Exact Mass491.12
IUPAC Name5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
SMILESNc1cnc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](O)[C@H](O)[C@@H](CCl)O1
InChIInChI=1S/C22H20ClF2N5O4/c23-7-17-20(32)15(31)6-16(34-17)10-4-5-27-9-14(10)29-22(33)19-13(26)8-28-21(30-19)18-11(24)2-1-3-12(18)25/h1-5,8-9,15-17,20,31-32H,6-7,26H2,(H,29,33)/t15-,16-,17-,20+/m1/s1
InChIKeyBCQMFMXCXCTUAT-VIPLHTEESA-N
XLogP2.44
TPSA143.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

3-amino-6-(2,6-difluorophenyl)-N-[4-[(2S,4S,5R,6S)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 67208312
5-amino-N-[4-(4-amino-4a-hydroxy-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyran-2-yl)-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 123325471
6-(2,6-difluorophenyl)-N-[4-(6-ethyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-5-fluoropyridine-2-carboxamide
CID 77241059
5-cyano-N-[4-[6-(cyanomethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)pyridine-2-carboxamide
CID 77158772
N-[4-(6-carbamoyl-4,5-dihydroxyoxan-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 77241038
N-[4-[(2R,4R,5S,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 56600948
3-amino-N-[4-[4-(fluoromethyl)-3-hydroxy-5-methylcyclohexyl]-3-pyridinyl]-6-(2-fluoro-6-phosphanylphenyl)pyridine-2-carboxamide
CID 123608683
3-amino-6-(2,6-difluorophenyl)-N-[4-[(1R,3R,4R,5S)-3,4-dihydroxy-4,5-dimethylcyclohexyl]-3-pyridinyl]pyridine-2-carboxamide
CID 66554686
N-[4-[2-(chloromethyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 77240990
2-(2,6-difluorophenyl)-N-[4-[3,4-dihydroxy-4-(hydroxymethyl)-5-methylcyclohexyl]-3-pyridinyl]pyrimidine-4-carboxamide
CID 77140240
1-[5-amino-2-(2,6-difluorophenyl)pyrimidin-4-yl]-2-[4-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-3-pyridinyl]ethanone
CID 159989441
3-amino-N-[4-[(1R,5R)-5-amino-3-methylcyclohex-3-en-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 73213347

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide (CID 67208213) is 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is Nc1cnc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1[C@H]1C[C@@H](O)[C@H](O)[C@@H](CCl)O1.
What is the InChIKey of 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is BCQMFMXCXCTUAT-VIPLHTEESA-N. The full InChI is InChI=1S/C22H20ClF2N5O4/c23-7-17-20(32)15(31)6-16(34-17)10-4-5-27-9-14(10)29-22(33)19-13(26)8-28-21(30-19)18-11(24)2-1-3-12(18)25/h1-5,8-9,15-17,20,31-32H,6-7,26H2,(H,29,33)/t15-,16-,17-,20+/m1/s1.
What are the key properties of 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide?
5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 491.88 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[4-[(2R,4R,5S,6S)-6-(chloromethyl)-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67208213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).