4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine

C25H26FN5O — CID 157044443

IUPAC4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine
SMILESCc1ccc(-c2nc([C@H]3CCO[C@H](c4cnn(C)c4)C3)nc3nc(C)c(C)cc23)c(F)c1
InChIInChI=1S/C25H26FN5O/c1-14-5-6-19(21(26)9-14)23-20-10-15(2)16(3)28-25(20)30-24(29-23)17-7-8-32-22(11-17)18-12-27-31(4)13-18/h5-6,9-10,12-13,17,22H,7-8,11H2,1-4H3/t17-,22-/m0/s1
InChIKeyKLQIEPGDFZCIEM-JTSKRJEESA-N
MW431.52 g/mol
LogP5.12
Rot. Bonds3

About 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine

4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine (PubChem CID 157044443) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine
PubChem CID157044443
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine
SMILESCc1ccc(-c2nc([C@H]3CCO[C@H](c4cnn(C)c4)C3)nc3nc(C)c(C)cc23)c(F)c1
InChIInChI=1S/C25H26FN5O/c1-14-5-6-19(21(26)9-14)23-20-10-15(2)16(3)28-25(20)30-24(29-23)17-7-8-32-22(11-17)18-12-27-31(4)13-18/h5-6,9-10,12-13,17,22H,7-8,11H2,1-4H3/t17-,22-/m0/s1
InChIKeyKLQIEPGDFZCIEM-JTSKRJEESA-N
XLogP5.12
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine?
The IUPAC name of 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine (CID 157044443) is 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine?
The canonical SMILES for 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine is Cc1ccc(-c2nc([C@H]3CCO[C@H](c4cnn(C)c4)C3)nc3nc(C)c(C)cc23)c(F)c1.
What is the InChIKey of 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine?
The InChIKey is KLQIEPGDFZCIEM-JTSKRJEESA-N. The full InChI is InChI=1S/C25H26FN5O/c1-14-5-6-19(21(26)9-14)23-20-10-15(2)16(3)28-25(20)30-24(29-23)17-7-8-32-22(11-17)18-12-27-31(4)13-18/h5-6,9-10,12-13,17,22H,7-8,11H2,1-4H3/t17-,22-/m0/s1.
What are the key properties of 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine?
4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine has a molecular weight of 431.52 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methylphenyl)-6,7-dimethyl-2-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-d]pyrimidine is sourced from PubChem (CID 157044443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).