N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C33H29BrFN7O3S2 — CID 68872941

IUPACN-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN(CCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1
InChIInChI=1S/C33H29BrFN7O3S2/c1-42(13-14-47(43,44)32-7-2-3-11-36-32)12-10-31-41-29(20-46-31)27-17-25-28(18-37-27)38-21-39-33(25)40-24-8-9-30(26(34)16-24)45-19-22-5-4-6-23(35)15-22/h2-9,11,15-18,20-21H,10,12-14,19H2,1H3,(H,38,39,40)
InChIKeyWVZUWHCITPPNJQ-UHFFFAOYSA-N
MW734.68 g/mol
LogP6.72
Rot. Bonds13

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 68872941) has the molecular formula C33H29BrFN7O3S2 and a molecular weight of 734.68 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID68872941
Molecular FormulaC33H29BrFN7O3S2
Molecular Weight734.68 g/mol
Exact Mass733.09
IUPAC NameN-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN(CCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1
InChIInChI=1S/C33H29BrFN7O3S2/c1-42(13-14-47(43,44)32-7-2-3-11-36-32)12-10-31-41-29(20-46-31)27-17-25-28(18-37-27)38-21-39-33(25)40-24-8-9-30(26(34)16-24)45-19-22-5-4-6-23(35)15-22/h2-9,11,15-18,20-21H,10,12-14,19H2,1H3,(H,38,39,40)
InChIKeyWVZUWHCITPPNJQ-UHFFFAOYSA-N
XLogP6.72
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.68
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 139940410
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 22017851
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 68873214
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 22018204
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[2-(2-pyridin-2-ylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 68874723
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 68873477
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 22018308
N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide
CID 68876299
6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine
CID 22018113
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 68874099
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-6-[2-[3-(2-pyridin-2-ylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 68875850
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
CID 22017856

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 68872941) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CN(CCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1.
What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is WVZUWHCITPPNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BrFN7O3S2/c1-42(13-14-47(43,44)32-7-2-3-11-36-32)12-10-31-41-29(20-46-31)27-17-25-28(18-37-27)38-21-39-33(25)40-24-8-9-30(26(34)16-24)45-19-22-5-4-6-23(35)15-22/h2-9,11,15-18,20-21H,10,12-14,19H2,1H3,(H,38,39,40).
What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 734.68 g/mol, XLogP of 6.72, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[methyl(2-pyridin-2-ylsulfonylethyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68872941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).