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

C33H27ClFN7O3S2 — CID 87608690

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)=C(CNCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)c1ccccn1
InChIInChI=1S/C33H27ClFN7O3S2/c34-25-14-23(9-10-30(25)45-18-21-5-3-6-22(35)13-21)41-33-24-15-27(38-16-28(24)39-20-40-33)29-19-46-32(42-29)8-4-11-36-17-31(47(43)44)26-7-1-2-12-37-26/h1-3,5-7,9-10,12-16,19-20,36H,4,8,11,17-18H2,(H,39,40,41)
InChIKeySADTZPHEAKCFEN-UHFFFAOYSA-N
MW688.21 g/mol
LogP6.28
Rot. Bonds13

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87608690) has the molecular formula C33H27ClFN7O3S2 and a molecular weight of 688.21 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)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-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID87608690
Molecular FormulaC33H27ClFN7O3S2
Molecular Weight688.21 g/mol
Exact Mass687.13
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)=C(CNCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)c1ccccn1
InChIInChI=1S/C33H27ClFN7O3S2/c34-25-14-23(9-10-30(25)45-18-21-5-3-6-22(35)13-21)41-33-24-15-27(38-16-28(24)39-20-40-33)29-19-46-32(42-29)8-4-11-36-17-31(47(43)44)26-7-1-2-12-37-26/h1-3,5-7,9-10,12-16,19-20,36H,4,8,11,17-18H2,(H,39,40,41)
InChIKeySADTZPHEAKCFEN-UHFFFAOYSA-N
XLogP6.28
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.21
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)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-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 87608690) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)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-[3-[(2-pyridin-2-yl-2-sulfonylethyl)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-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)=C(CNCCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)c1ccccn1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is SADTZPHEAKCFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClFN7O3S2/c34-25-14-23(9-10-30(25)45-18-21-5-3-6-22(35)13-21)41-33-24-15-27(38-16-28(24)39-20-40-33)29-19-46-32(42-29)8-4-11-36-17-31(47(43)44)26-7-1-2-12-37-26/h1-3,5-7,9-10,12-16,19-20,36H,4,8,11,17-18H2,(H,39,40,41).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 688.21 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 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-[3-[(2-pyridin-2-yl-2-sulfonylethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87608690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).