4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

C23H30FN5O — CID 110266002

IUPAC4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCNc1nc(C2CCCN2)nc2c1CCN(C(=O)CCCc1ccc(F)c(C)c1)C2
InChIInChI=1S/C23H30FN5O/c1-15-13-16(8-9-18(15)24)5-3-7-21(30)29-12-10-17-20(14-29)27-23(28-22(17)25-2)19-6-4-11-26-19/h8-9,13,19,26H,3-7,10-12,14H2,1-2H3,(H,25,27,28)
InChIKeyHILIJDBJUFKKOM-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.30
Rot. Bonds6

About 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (PubChem CID 110266002) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
PubChem CID110266002
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCNc1nc(C2CCCN2)nc2c1CCN(C(=O)CCCc1ccc(F)c(C)c1)C2
InChIInChI=1S/C23H30FN5O/c1-15-13-16(8-9-18(15)24)5-3-7-21(30)29-12-10-17-20(14-29)27-23(28-22(17)25-2)19-6-4-11-26-19/h8-9,13,19,26H,3-7,10-12,14H2,1-2H3,(H,25,27,28)
InChIKeyHILIJDBJUFKKOM-UHFFFAOYSA-N
XLogP3.30
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (CID 110266002) is 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is CNc1nc(C2CCCN2)nc2c1CCN(C(=O)CCCc1ccc(F)c(C)c1)C2.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The InChIKey is HILIJDBJUFKKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-15-13-16(8-9-18(15)24)5-3-7-21(30)29-12-10-17-20(14-29)27-23(28-22(17)25-2)19-6-4-11-26-19/h8-9,13,19,26H,3-7,10-12,14H2,1-2H3,(H,25,27,28).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one has a molecular weight of 411.53 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is sourced from PubChem (CID 110266002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).