N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine

C28H26ClN7OS — CID 141432153

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)s2)CC1
InChIInChI=1S/C28H26ClN7OS/c1-35-10-12-36(13-11-35)28-31-16-26(38-28)19-5-7-24-22(14-19)27(33-18-32-24)34-20-6-8-25(23(29)15-20)37-17-21-4-2-3-9-30-21/h2-9,14-16,18H,10-13,17H2,1H3,(H,32,33,34)
InChIKeyHRZAASLSCRESRA-UHFFFAOYSA-N
MW544.08 g/mol
LogP5.88
Rot. Bonds7

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine (PubChem CID 141432153) has the molecular formula C28H26ClN7OS and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine
PubChem CID141432153
Molecular FormulaC28H26ClN7OS
Molecular Weight544.08 g/mol
Exact Mass543.16
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)s2)CC1
InChIInChI=1S/C28H26ClN7OS/c1-35-10-12-36(13-11-35)28-31-16-26(38-28)19-5-7-24-22(14-19)27(33-18-32-24)34-20-6-8-25(23(29)15-20)37-17-21-4-2-3-9-30-21/h2-9,14-16,18H,10-13,17H2,1H3,(H,32,33,34)
InChIKeyHRZAASLSCRESRA-UHFFFAOYSA-N
XLogP5.88
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine (CID 141432153) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine is CN1CCN(c2ncc(-c3ccc4ncnc(Nc5ccc(OCc6ccccn6)c(Cl)c5)c4c3)s2)CC1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine?
The InChIKey is HRZAASLSCRESRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7OS/c1-35-10-12-36(13-11-35)28-31-16-26(38-28)19-5-7-24-22(14-19)27(33-18-32-24)34-20-6-8-25(23(29)15-20)37-17-21-4-2-3-9-30-21/h2-9,14-16,18H,10-13,17H2,1H3,(H,32,33,34).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine has a molecular weight of 544.08 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 141432153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).