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

C34H29ClFN7O3S2 — CID 87608283

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)=CN(CCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)CCc1ccccn1
InChIInChI=1S/C34H29ClFN7O3S2/c35-28-16-26(9-10-32(28)46-19-23-5-3-6-24(36)15-23)41-34-27-17-29(38-18-30(27)39-21-40-34)31-20-47-33(42-31)8-4-13-43(22-48(44)45)14-11-25-7-1-2-12-37-25/h1-3,5-7,9-10,12,15-18,20-22H,4,8,11,13-14,19H2,(H,39,40,41)
InChIKeySCTIUNQFECEKGW-UHFFFAOYSA-N
MW702.24 g/mol
LogP6.77
Rot. Bonds14

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[2-pyridin-2-ylethyl(sulfonylmethyl)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-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87608283) has the molecular formula C34H29ClFN7O3S2 and a molecular weight of 702.24 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[2-pyridin-2-ylethyl(sulfonylmethyl)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-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID87608283
Molecular FormulaC34H29ClFN7O3S2
Molecular Weight702.24 g/mol
Exact Mass701.14
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
SMILESO=S(=O)=CN(CCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)CCc1ccccn1
InChIInChI=1S/C34H29ClFN7O3S2/c35-28-16-26(9-10-32(28)46-19-23-5-3-6-24(36)15-23)41-34-27-17-29(38-18-30(27)39-21-40-34)31-20-47-33(42-31)8-4-13-43(22-48(44)45)14-11-25-7-1-2-12-37-25/h1-3,5-7,9-10,12,15-18,20-22H,4,8,11,13-14,19H2,(H,39,40,41)
InChIKeySCTIUNQFECEKGW-UHFFFAOYSA-N
XLogP6.77
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.24
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-ylethyl(sulfonylmethyl)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-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 87608283) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[2-pyridin-2-ylethyl(sulfonylmethyl)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-ylethyl(sulfonylmethyl)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-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)=CN(CCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)CCc1ccccn1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[2-pyridin-2-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is SCTIUNQFECEKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN7O3S2/c35-28-16-26(9-10-32(28)46-19-23-5-3-6-24(36)15-23)41-34-27-17-29(38-18-30(27)39-21-40-34)31-20-47-33(42-31)8-4-13-43(22-48(44)45)14-11-25-7-1-2-12-37-25/h1-3,5-7,9-10,12,15-18,20-22H,4,8,11,13-14,19H2,(H,39,40,41).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[2-pyridin-2-ylethyl(sulfonylmethyl)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-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 702.24 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 10 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-ylethyl(sulfonylmethyl)amino]propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87608283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).