2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

C26H25F2N5O5 — CID 175754641

IUPAC2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1cc(OC)c(F)c(C#Cc2cnc(C3CCc4ccc(C(OC)OC)nc4N3C(N)=O)nc2)c1F
InChIInChI=1S/C26H25F2N5O5/c1-35-19-11-20(36-2)22(28)16(21(19)27)8-5-14-12-30-23(31-13-14)18-10-7-15-6-9-17(25(37-3)38-4)32-24(15)33(18)26(29)34/h6,9,11-13,18,25H,7,10H2,1-4H3,(H2,29,34)
InChIKeyDQTYYFLJNFELKM-UHFFFAOYSA-N
MW525.51 g/mol
LogP3.43
Rot. Bonds6

About 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide

2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (PubChem CID 175754641) has the molecular formula C26H25F2N5O5 and a molecular weight of 525.51 g/mol. Its IUPAC name is 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.

Molecular Properties

Compound Name2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
PubChem CID175754641
Molecular FormulaC26H25F2N5O5
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Name2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
SMILESCOc1cc(OC)c(F)c(C#Cc2cnc(C3CCc4ccc(C(OC)OC)nc4N3C(N)=O)nc2)c1F
InChIInChI=1S/C26H25F2N5O5/c1-35-19-11-20(36-2)22(28)16(21(19)27)8-5-14-12-30-23(31-13-14)18-10-7-15-6-9-17(25(37-3)38-4)32-24(15)33(18)26(29)34/h6,9,11-13,18,25H,7,10H2,1-4H3,(H2,29,34)
InChIKeyDQTYYFLJNFELKM-UHFFFAOYSA-N
XLogP3.43
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The IUPAC name of 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide (CID 175754641) is 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide.
What is the SMILES notation for 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The canonical SMILES for 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is COc1cc(OC)c(F)c(C#Cc2cnc(C3CCc4ccc(C(OC)OC)nc4N3C(N)=O)nc2)c1F.
What is the InChIKey of 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
The InChIKey is DQTYYFLJNFELKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O5/c1-35-19-11-20(36-2)22(28)16(21(19)27)8-5-14-12-30-23(31-13-14)18-10-7-15-6-9-17(25(37-3)38-4)32-24(15)33(18)26(29)34/h6,9,11-13,18,25H,7,10H2,1-4H3,(H2,29,34).
What are the key properties of 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide?
2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide has a molecular weight of 525.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]pyrimidin-2-yl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide is sourced from PubChem (CID 175754641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).