4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

C20H25ClFN5O — CID 118020850

IUPAC4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)CC(CN)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C20H25ClFN5O/c1-12(2)25-20-24-10-14-5-6-27(11-18(14)26-20)19(28)8-15(9-23)13-3-4-17(22)16(21)7-13/h3-4,7,10,12,15H,5-6,8-9,11,23H2,1-2H3,(H,24,25,26)
InChIKeyJUOQLJRCLUFOTM-UHFFFAOYSA-N
MW405.91 g/mol
LogP3.11
Rot. Bonds6

About 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one

4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (PubChem CID 118020850) has the molecular formula C20H25ClFN5O and a molecular weight of 405.91 g/mol. Its IUPAC name is 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
PubChem CID118020850
Molecular FormulaC20H25ClFN5O
Molecular Weight405.91 g/mol
Exact Mass405.17
IUPAC Name4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one
SMILESCC(C)Nc1ncc2c(n1)CN(C(=O)CC(CN)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C20H25ClFN5O/c1-12(2)25-20-24-10-14-5-6-27(11-18(14)26-20)19(28)8-15(9-23)13-3-4-17(22)16(21)7-13/h3-4,7,10,12,15H,5-6,8-9,11,23H2,1-2H3,(H,24,25,26)
InChIKeyJUOQLJRCLUFOTM-UHFFFAOYSA-N
XLogP3.11
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-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-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The IUPAC name of 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one (CID 118020850) is 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one.
What is the SMILES notation for 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The canonical SMILES for 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is CC(C)Nc1ncc2c(n1)CN(C(=O)CC(CN)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
The InChIKey is JUOQLJRCLUFOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O/c1-12(2)25-20-24-10-14-5-6-27(11-18(14)26-20)19(28)8-15(9-23)13-3-4-17(22)16(21)7-13/h3-4,7,10,12,15H,5-6,8-9,11,23H2,1-2H3,(H,24,25,26).
What are the key properties of 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one?
4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one has a molecular weight of 405.91 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-chloro-4-fluorophenyl)-1-[2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-1-one is sourced from PubChem (CID 118020850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).