2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

C24H32FN5O — CID 95836522

IUPAC2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
SMILESCNc1nc([C@H]2CCCCN2C)nc2c1CCN(C(=O)C(C)(C)c1cccc(F)c1)C2
InChIInChI=1S/C24H32FN5O/c1-24(2,16-8-7-9-17(25)14-16)23(31)30-13-11-18-19(15-30)27-22(28-21(18)26-3)20-10-5-6-12-29(20)4/h7-9,14,20H,5-6,10-13,15H2,1-4H3,(H,26,27,28)/t20-/m1/s1
InChIKeyXTOKNOVJULRCOV-HXUWFJFHSA-N
MW425.55 g/mol
LogP3.68
Rot. Bonds4

About 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one

2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one (PubChem CID 95836522) has the molecular formula C24H32FN5O and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
PubChem CID95836522
Molecular FormulaC24H32FN5O
Molecular Weight425.55 g/mol
Exact Mass425.26
IUPAC Name2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
SMILESCNc1nc([C@H]2CCCCN2C)nc2c1CCN(C(=O)C(C)(C)c1cccc(F)c1)C2
InChIInChI=1S/C24H32FN5O/c1-24(2,16-8-7-9-17(25)14-16)23(31)30-13-11-18-19(15-30)27-22(28-21(18)26-3)20-10-5-6-12-29(20)4/h7-9,14,20H,5-6,10-13,15H2,1-4H3,(H,26,27,28)/t20-/m1/s1
InChIKeyXTOKNOVJULRCOV-HXUWFJFHSA-N
XLogP3.68
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(methylamino)-2-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95836531
2-cyclopentyl-1-[4-(methylamino)-2-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 92622874
2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
CID 110266011
1-[4-(methylamino)-2-[1-(3-pyrrolidin-1-ylbenzoyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110265953
7-(3-fluoro-4-methylphenyl)sulfonyl-N-methyl-2-(1-methylpyrrolidin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 110265937
1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95836477
2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119560156
1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110248761
2-(2,3-dimethylphenoxy)-2-methyl-1-[(2R)-2-[7-methyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 92622983
1-[2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110268715
2-(3-methoxyphenyl)-1-[4-(methylamino)-2-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 92624926
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92623055

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The IUPAC name of 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one (CID 95836522) is 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one.
What is the SMILES notation for 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The canonical SMILES for 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one is CNc1nc([C@H]2CCCCN2C)nc2c1CCN(C(=O)C(C)(C)c1cccc(F)c1)C2.
What is the InChIKey of 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
The InChIKey is XTOKNOVJULRCOV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32FN5O/c1-24(2,16-8-7-9-17(25)14-16)23(31)30-13-11-18-19(15-30)27-22(28-21(18)26-3)20-10-5-6-12-29(20)4/h7-9,14,20H,5-6,10-13,15H2,1-4H3,(H,26,27,28)/t20-/m1/s1.
What are the key properties of 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one?
2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one has a molecular weight of 425.55 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-2-methyl-1-[4-(methylamino)-2-[(2R)-1-methylpiperidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one is sourced from PubChem (CID 95836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).