N-[3-chloro-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

C33H29ClFN7O3S2 — CID 68876242

IUPACN-[3-chloro-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(Cl)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1
InChIInChI=1S/C33H29ClFN7O3S2/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)
InChIKeyNQYLBZRTXSTPNO-UHFFFAOYSA-N
MW690.23 g/mol
LogP6.61
Rot. Bonds13

About N-[3-chloro-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-chloro-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 68876242) has the molecular formula C33H29ClFN7O3S2 and a molecular weight of 690.23 g/mol. Its IUPAC name is N-[3-chloro-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-chloro-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 CID68876242
Molecular FormulaC33H29ClFN7O3S2
Molecular Weight690.23 g/mol
Exact Mass689.14
IUPAC NameN-[3-chloro-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(Cl)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1
InChIInChI=1S/C33H29ClFN7O3S2/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)
InChIKeyNQYLBZRTXSTPNO-UHFFFAOYSA-N
XLogP6.61
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.23
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-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-chloro-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 68876242) is N-[3-chloro-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-chloro-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-chloro-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(Cl)c4)ncnc3cn2)cs1)CCS(=O)(=O)c1ccccn1.
What is the InChIKey of N-[3-chloro-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 NQYLBZRTXSTPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN7O3S2/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-chloro-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-chloro-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 690.23 g/mol, XLogP of 6.61, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-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 68876242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).