(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide

C23H26N6O2 — CID 95807805

IUPAC(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)Nc2ccccc2[C@@H]2NC(=O)c3cccnc3N2C)n1
InChIInChI=1S/C23H26N6O2/c1-14(13-29-16(3)12-15(2)27-29)22(30)25-19-10-6-5-8-17(19)21-26-23(31)18-9-7-11-24-20(18)28(21)4/h5-12,14,21H,13H2,1-4H3,(H,25,30)(H,26,31)/t14-,21+/m0/s1
InChIKeySZGVEVOTDPJVLF-LHSJRXKWSA-N
MW418.50 g/mol
LogP3.05
Rot. Bonds5

About (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide

(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide (PubChem CID 95807805) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide
PubChem CID95807805
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide
SMILESCc1cc(C)n(C[C@H](C)C(=O)Nc2ccccc2[C@@H]2NC(=O)c3cccnc3N2C)n1
InChIInChI=1S/C23H26N6O2/c1-14(13-29-16(3)12-15(2)27-29)22(30)25-19-10-6-5-8-17(19)21-26-23(31)18-9-7-11-24-20(18)28(21)4/h5-12,14,21H,13H2,1-4H3,(H,25,30)(H,26,31)/t14-,21+/m0/s1
InChIKeySZGVEVOTDPJVLF-LHSJRXKWSA-N
XLogP3.05
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide?
The IUPAC name of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide (CID 95807805) is (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide?
The canonical SMILES for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide is Cc1cc(C)n(C[C@H](C)C(=O)Nc2ccccc2[C@@H]2NC(=O)c3cccnc3N2C)n1.
What is the InChIKey of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide?
The InChIKey is SZGVEVOTDPJVLF-LHSJRXKWSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14(13-29-16(3)12-15(2)27-29)22(30)25-19-10-6-5-8-17(19)21-26-23(31)18-9-7-11-24-20(18)28(21)4/h5-12,14,21H,13H2,1-4H3,(H,25,30)(H,26,31)/t14-,21+/m0/s1.
What are the key properties of (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide?
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide has a molecular weight of 418.50 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[2-[(2R)-1-methyl-4-oxo-2,3-dihydropyrido[2,3-d]pyrimidin-2-yl]phenyl]propanamide is sourced from PubChem (CID 95807805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).