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

C28H29Cl5N6OS — CID 141432155

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1cc(Nc2ncnc3ccc(-c4cnc(N5CCCCC5)s4)cc23)ccc1OCc1ccccn1
InChIInChI=1S/C28H25ClN6OS.4ClH/c29-23-15-20(8-10-25(23)36-17-21-6-2-3-11-30-21)34-27-22-14-19(7-9-24(22)32-18-33-27)26-16-31-28(37-26)35-12-4-1-5-13-35;;;;/h2-3,6-11,14-16,18H,1,4-5,12-13,17H2,(H,32,33,34);4*1H
InChIKeyHRLWRXDEOPPKFO-UHFFFAOYSA-N
MW674.91 g/mol
LogP8.80
Rot. Bonds7

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

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride (PubChem CID 141432155) has the molecular formula C28H29Cl5N6OS and a molecular weight of 674.91 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride
PubChem CID141432155
Molecular FormulaC28H29Cl5N6OS
Molecular Weight674.91 g/mol
Exact Mass672.06
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride
SMILESCl.Cl.Cl.Cl.Clc1cc(Nc2ncnc3ccc(-c4cnc(N5CCCCC5)s4)cc23)ccc1OCc1ccccn1
InChIInChI=1S/C28H25ClN6OS.4ClH/c29-23-15-20(8-10-25(23)36-17-21-6-2-3-11-30-21)34-27-22-14-19(7-9-24(22)32-18-33-27)26-16-31-28(37-26)35-12-4-1-5-13-35;;;;/h2-3,6-11,14-16,18H,1,4-5,12-13,17H2,(H,32,33,34);4*1H
InChIKeyHRLWRXDEOPPKFO-UHFFFAOYSA-N
XLogP8.80
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.91
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride (CID 141432155) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride is Cl.Cl.Cl.Cl.Clc1cc(Nc2ncnc3ccc(-c4cnc(N5CCCCC5)s4)cc23)ccc1OCc1ccccn1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride?
The InChIKey is HRLWRXDEOPPKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6OS.4ClH/c29-23-15-20(8-10-25(23)36-17-21-6-2-3-11-30-21)34-27-22-14-19(7-9-24(22)32-18-33-27)26-16-31-28(37-26)35-12-4-1-5-13-35;;;;/h2-3,6-11,14-16,18H,1,4-5,12-13,17H2,(H,32,33,34);4*1H.
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride has a molecular weight of 674.91 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)quinazolin-4-amine;tetrahydrochloride is sourced from PubChem (CID 141432155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).