N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C34H28ClF2N5O4S2 — CID 68874317

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
InChIInChI=1S/C34H28ClF2N5O4S2/c1-2-30(45-12-13-48(43,44)32-8-3-4-11-38-32)34-42-29(19-47-34)24-16-25-28(17-27(24)37)39-20-40-33(25)41-23-9-10-31(26(35)15-23)46-18-21-6-5-7-22(36)14-21/h3-11,14-17,19-20,30H,2,12-13,18H2,1H3,(H,39,40,41)
InChIKeyZWFFOFMNNOKNFQ-UHFFFAOYSA-N
MW708.21 g/mol
LogP8.34
Rot. Bonds13

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68874317) has the molecular formula C34H28ClF2N5O4S2 and a molecular weight of 708.21 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID68874317
Molecular FormulaC34H28ClF2N5O4S2
Molecular Weight708.21 g/mol
Exact Mass707.12
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1
InChIInChI=1S/C34H28ClF2N5O4S2/c1-2-30(45-12-13-48(43,44)32-8-3-4-11-38-32)34-42-29(19-47-34)24-16-25-28(17-27(24)37)39-20-40-33(25)41-23-9-10-31(26(35)15-23)46-18-21-6-5-7-22(36)14-21/h3-11,14-17,19-20,30H,2,12-13,18H2,1H3,(H,39,40,41)
InChIKeyZWFFOFMNNOKNFQ-UHFFFAOYSA-N
XLogP8.34
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.21
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68874317) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)cs1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The InChIKey is ZWFFOFMNNOKNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClF2N5O4S2/c1-2-30(45-12-13-48(43,44)32-8-3-4-11-38-32)34-42-29(19-47-34)24-16-25-28(17-27(24)37)39-20-40-33(25)41-23-9-10-31(26(35)15-23)46-18-21-6-5-7-22(36)14-21/h3-11,14-17,19-20,30H,2,12-13,18H2,1H3,(H,39,40,41).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 708.21 g/mol, XLogP of 8.34, 13 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]-7-fluoro-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68874317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).