N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

C31H28F2N6O2S — CID 67104483

IUPACN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1
InChIInChI=1S/C31H28F2N6O2S/c1-19-35-28(20-7-4-8-21(17-20)36-30(40)27-24(32)11-6-12-25(27)33)29(42-19)26-13-14-34-31(38-26)37-22-9-5-10-23(18-22)41-16-15-39(2)3/h4-14,17-18H,15-16H2,1-3H3,(H,36,40)(H,34,37,38)
InChIKeyPBNYPXYERGUKKM-UHFFFAOYSA-N
MW586.67 g/mol
LogP6.79
Rot. Bonds10

About N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide

N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 67104483) has the molecular formula C31H28F2N6O2S and a molecular weight of 586.67 g/mol. Its IUPAC name is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID67104483
Molecular FormulaC31H28F2N6O2S
Molecular Weight586.67 g/mol
Exact Mass586.20
IUPAC NameN-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1
InChIInChI=1S/C31H28F2N6O2S/c1-19-35-28(20-7-4-8-21(17-20)36-30(40)27-24(32)11-6-12-25(27)33)29(42-19)26-13-14-34-31(38-26)37-22-9-5-10-23(18-22)41-16-15-39(2)3/h4-14,17-18H,15-16H2,1-3H3,(H,36,40)(H,34,37,38)
InChIKeyPBNYPXYERGUKKM-UHFFFAOYSA-N
XLogP6.79
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 67104483) is N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is Cc1nc(-c2cccc(NC(=O)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3cccc(OCCN(C)C)c3)n2)s1.
What is the InChIKey of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is PBNYPXYERGUKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O2S/c1-19-35-28(20-7-4-8-21(17-20)36-30(40)27-24(32)11-6-12-25(27)33)29(42-19)26-13-14-34-31(38-26)37-22-9-5-10-23(18-22)41-16-15-39(2)3/h4-14,17-18H,15-16H2,1-3H3,(H,36,40)(H,34,37,38).
What are the key properties of N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 586.67 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67104483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).