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

C32H27ClFN7O3S2 — CID 22018152

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN(CCS(=O)(=O)c1ccccn1)Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1
InChIInChI=1S/C32H27ClFN7O3S2/c1-41(11-12-46(42,43)31-7-2-3-10-35-31)17-30-40-28(19-45-30)26-15-24-27(16-36-26)37-20-38-32(24)39-23-8-9-29(25(33)14-23)44-18-21-5-4-6-22(34)13-21/h2-10,13-16,19-20H,11-12,17-18H2,1H3,(H,37,38,39)
InChIKeyHFTZNTBURBNBIF-UHFFFAOYSA-N
MW676.20 g/mol
LogP6.56
Rot. Bonds12

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018152) has the molecular formula C32H27ClFN7O3S2 and a molecular weight of 676.20 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-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-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID22018152
Molecular FormulaC32H27ClFN7O3S2
Molecular Weight676.20 g/mol
Exact Mass675.13
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCN(CCS(=O)(=O)c1ccccn1)Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1
InChIInChI=1S/C32H27ClFN7O3S2/c1-41(11-12-46(42,43)31-7-2-3-10-35-31)17-30-40-28(19-45-30)26-15-24-27(16-36-26)37-20-38-32(24)39-23-8-9-29(25(33)14-23)44-18-21-5-4-6-22(34)13-21/h2-10,13-16,19-20H,11-12,17-18H2,1H3,(H,37,38,39)
InChIKeyHFTZNTBURBNBIF-UHFFFAOYSA-N
XLogP6.56
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.20
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-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-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018152) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-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-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-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-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CN(CCS(=O)(=O)c1ccccn1)Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is HFTZNTBURBNBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClFN7O3S2/c1-41(11-12-46(42,43)31-7-2-3-10-35-31)17-30-40-28(19-45-30)26-15-24-27(16-36-26)37-20-38-32(24)39-23-8-9-29(25(33)14-23)44-18-21-5-4-6-22(34)13-21/h2-10,13-16,19-20H,11-12,17-18H2,1H3,(H,37,38,39).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 676.20 g/mol, XLogP of 6.56, 12 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-[[methyl(2-pyridin-2-ylsulfonylethyl)amino]methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).