[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone

C22H22FN5O — CID 56872654

IUPAC[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(nc(-c4cccnc4)nc3N(C)C)C2)c(F)c1
InChIInChI=1S/C22H22FN5O/c1-14-6-7-16(18(23)11-14)22(29)28-10-8-17-19(13-28)25-20(26-21(17)27(2)3)15-5-4-9-24-12-15/h4-7,9,11-12H,8,10,13H2,1-3H3
InChIKeyQCWCQELZZCUROJ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.25
Rot. Bonds3

About [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone

[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 56872654) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID56872654
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3c(nc(-c4cccnc4)nc3N(C)C)C2)c(F)c1
InChIInChI=1S/C22H22FN5O/c1-14-6-7-16(18(23)11-14)22(29)28-10-8-17-19(13-28)25-20(26-21(17)27(2)3)15-5-4-9-24-12-15/h4-7,9,11-12H,8,10,13H2,1-3H3
InChIKeyQCWCQELZZCUROJ-UHFFFAOYSA-N
XLogP3.25
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone (CID 56872654) is [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCc3c(nc(-c4cccnc4)nc3N(C)C)C2)c(F)c1.
What is the InChIKey of [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is QCWCQELZZCUROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-14-6-7-16(18(23)11-14)22(29)28-10-8-17-19(13-28)25-20(26-21(17)27(2)3)15-5-4-9-24-12-15/h4-7,9,11-12H,8,10,13H2,1-3H3.
What are the key properties of [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone?
[4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 391.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 56872654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).