8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

C29H29F4N5O — CID 175574590

IUPAC8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(N(C)Cc3ccccc3)c2n1
InChIInChI=1S/C29H29F4N5O/c1-17(20-10-7-11-21(23(20)31)26(32)33)34-27-22-15-38(29(16-30)12-13-29)28(39)25(24(22)35-18(2)36-27)37(3)14-19-8-5-4-6-9-19/h4-11,15,17,26H,12-14,16H2,1-3H3,(H,34,35,36)
InChIKeySDWTUBFCTMSHPS-UHFFFAOYSA-N
MW539.58 g/mol
LogP6.44
Rot. Bonds9

About 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one

8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 175574590) has the molecular formula C29H29F4N5O and a molecular weight of 539.58 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
PubChem CID175574590
Molecular FormulaC29H29F4N5O
Molecular Weight539.58 g/mol
Exact Mass539.23
IUPAC Name8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(NC(C)c2cccc(C(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(N(C)Cc3ccccc3)c2n1
InChIInChI=1S/C29H29F4N5O/c1-17(20-10-7-11-21(23(20)31)26(32)33)34-27-22-15-38(29(16-30)12-13-29)28(39)25(24(22)35-18(2)36-27)37(3)14-19-8-5-4-6-9-19/h4-11,15,17,26H,12-14,16H2,1-3H3,(H,34,35,36)
InChIKeySDWTUBFCTMSHPS-UHFFFAOYSA-N
XLogP6.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 175574590) is 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(NC(C)c2cccc(C(F)F)c2F)c2cn(C3(CF)CC3)c(=O)c(N(C)Cc3ccccc3)c2n1.
What is the InChIKey of 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is SDWTUBFCTMSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N5O/c1-17(20-10-7-11-21(23(20)31)26(32)33)34-27-22-15-38(29(16-30)12-13-29)28(39)25(24(22)35-18(2)36-27)37(3)14-19-8-5-4-6-9-19/h4-11,15,17,26H,12-14,16H2,1-3H3,(H,34,35,36).
What are the key properties of 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one?
8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 539.58 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[benzyl(methyl)amino]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]-6-[1-(fluoromethyl)cyclopropyl]-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 175574590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).