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

C34H31ClFN7O3S2 — CID 22018216

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCCC(c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)N(C)CCS(=O)(=O)c1ccccn1
InChIInChI=1S/C34H31ClFN7O3S2/c1-3-30(43(2)13-14-48(44,45)32-9-4-5-12-37-32)34-42-29(20-47-34)27-17-25-28(18-38-27)39-21-40-33(25)41-24-10-11-31(26(35)16-24)46-19-22-7-6-8-23(36)15-22/h4-12,15-18,20-21,30H,3,13-14,19H2,1-2H3,(H,39,40,41)
InChIKeyLDPARROVRUOBBM-UHFFFAOYSA-N
MW704.25 g/mol
LogP7.52
Rot. Bonds13

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018216) has the molecular formula C34H31ClFN7O3S2 and a molecular weight of 704.25 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID22018216
Molecular FormulaC34H31ClFN7O3S2
Molecular Weight704.25 g/mol
Exact Mass703.16
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCCC(c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)N(C)CCS(=O)(=O)c1ccccn1
InChIInChI=1S/C34H31ClFN7O3S2/c1-3-30(43(2)13-14-48(44,45)32-9-4-5-12-37-32)34-42-29(20-47-34)27-17-25-28(18-38-27)39-21-40-33(25)41-24-10-11-31(26(35)16-24)46-19-22-7-6-8-23(36)15-22/h4-12,15-18,20-21,30H,3,13-14,19H2,1-2H3,(H,39,40,41)
InChIKeyLDPARROVRUOBBM-UHFFFAOYSA-N
XLogP7.52
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.25
LogP ≤ 57.52
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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018216) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CCC(c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)N(C)CCS(=O)(=O)c1ccccn1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is LDPARROVRUOBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClFN7O3S2/c1-3-30(43(2)13-14-48(44,45)32-9-4-5-12-37-32)34-42-29(20-47-34)27-17-25-28(18-38-27)39-21-40-33(25)41-24-10-11-31(26(35)16-24)46-19-22-7-6-8-23(36)15-22/h4-12,15-18,20-21,30H,3,13-14,19H2,1-2H3,(H,39,40,41).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 704.25 g/mol, XLogP of 7.52, 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-[1-[methyl(2-pyridin-2-ylsulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).