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

C31H29F2N7O3S — CID 42640625

IUPACN-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1OCCN(C)C
InChIInChI=1S/C31H29F2N7O3S/c1-40(2)14-15-43-25-17-20(10-11-24(25)42-3)37-31-35-13-12-23(38-31)28-27(39-30(34)44-28)18-6-4-7-19(16-18)36-29(41)26-21(32)8-5-9-22(26)33/h4-13,16-17H,14-15H2,1-3H3,(H2,34,39)(H,36,41)(H,35,37,38)
InChIKeySIUPOZGQCJCOKZ-UHFFFAOYSA-N
MW617.68 g/mol
LogP6.07
Rot. Bonds11

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

N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (PubChem CID 42640625) has the molecular formula C31H29F2N7O3S and a molecular weight of 617.68 g/mol. Its IUPAC name is N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
PubChem CID42640625
Molecular FormulaC31H29F2N7O3S
Molecular Weight617.68 g/mol
Exact Mass617.20
IUPAC NameN-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide
SMILESCOc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1OCCN(C)C
InChIInChI=1S/C31H29F2N7O3S/c1-40(2)14-15-43-25-17-20(10-11-24(25)42-3)37-31-35-13-12-23(38-31)28-27(39-30(34)44-28)18-6-4-7-19(16-18)36-29(41)26-21(32)8-5-9-22(26)33/h4-13,16-17H,14-15H2,1-3H3,(H2,34,39)(H,36,41)(H,35,37,38)
InChIKeySIUPOZGQCJCOKZ-UHFFFAOYSA-N
XLogP6.07
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide (CID 42640625) is N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is COc1ccc(Nc2nccc(-c3sc(N)nc3-c3cccc(NC(=O)c4c(F)cccc4F)c3)n2)cc1OCCN(C)C.
What is the InChIKey of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
The InChIKey is SIUPOZGQCJCOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N7O3S/c1-40(2)14-15-43-25-17-20(10-11-24(25)42-3)37-31-35-13-12-23(38-31)28-27(39-30(34)44-28)18-6-4-7-19(16-18)36-29(41)26-21(32)8-5-9-22(26)33/h4-13,16-17H,14-15H2,1-3H3,(H2,34,39)(H,36,41)(H,35,37,38).
What are the key properties of N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide?
N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide has a molecular weight of 617.68 g/mol, XLogP of 6.07, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-amino-5-[2-[3-[2-(dimethylamino)ethoxy]-4-methoxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 42640625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).