N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C32H27F2N5O3 — CID 68586711

IUPACN-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccc4ccccc4c2)CN(C(=O)Nc2ccc(F)c(F)c2)CC3)cc1
InChIInChI=1S/C32H27F2N5O3/c1-42-25-11-6-20(7-12-25)18-35-31-37-29-14-15-38(32(41)36-23-9-13-27(33)28(34)17-23)19-26(29)30(40)39(31)24-10-8-21-4-2-3-5-22(21)16-24/h2-13,16-17H,14-15,18-19H2,1H3,(H,35,37)(H,36,41)
InChIKeyITFUONBTEJGFGV-UHFFFAOYSA-N
MW567.60 g/mol
LogP5.87
Rot. Bonds6

About N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 68586711) has the molecular formula C32H27F2N5O3 and a molecular weight of 567.60 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
PubChem CID68586711
Molecular FormulaC32H27F2N5O3
Molecular Weight567.60 g/mol
Exact Mass567.21
IUPAC NameN-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CNc2nc3c(c(=O)n2-c2ccc4ccccc4c2)CN(C(=O)Nc2ccc(F)c(F)c2)CC3)cc1
InChIInChI=1S/C32H27F2N5O3/c1-42-25-11-6-20(7-12-25)18-35-31-37-29-14-15-38(32(41)36-23-9-13-27(33)28(34)17-23)19-26(29)30(40)39(31)24-10-8-21-4-2-3-5-22(21)16-24/h2-13,16-17H,14-15,18-19H2,1H3,(H,35,37)(H,36,41)
InChIKeyITFUONBTEJGFGV-UHFFFAOYSA-N
XLogP5.87
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.60
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 68586711) is N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is COc1ccc(CNc2nc3c(c(=O)n2-c2ccc4ccccc4c2)CN(C(=O)Nc2ccc(F)c(F)c2)CC3)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
The InChIKey is ITFUONBTEJGFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O3/c1-42-25-11-6-20(7-12-25)18-35-31-37-29-14-15-38(32(41)36-23-9-13-27(33)28(34)17-23)19-26(29)30(40)39(31)24-10-8-21-4-2-3-5-22(21)16-24/h2-13,16-17H,14-15,18-19H2,1H3,(H,35,37)(H,36,41).
What are the key properties of N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?
N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 567.60 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)methylamino]-3-naphthalen-2-yl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 68586711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).