4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine

C28H32ClN7O — CID 121406402

IUPAC4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine
SMILESCc1cccc2nc(Cl)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)CCCC5)c12
InChIInChI=1S/C28H32ClN7O/c1-18-7-6-10-21-25(18)26(32-28(29)31-21)35-12-5-4-11-23(35)22-17-24-30-20-9-3-2-8-19(20)27(36(24)33-22)34-13-15-37-16-14-34/h6-7,10,17,23H,2-5,8-9,11-16H2,1H3
InChIKeyGFLGSLLWQUGSCG-UHFFFAOYSA-N
MW518.07 g/mol
LogP5.08
Rot. Bonds3

About 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine

4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine (PubChem CID 121406402) has the molecular formula C28H32ClN7O and a molecular weight of 518.07 g/mol. Its IUPAC name is 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine.

Molecular Properties

Compound Name4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine
PubChem CID121406402
Molecular FormulaC28H32ClN7O
Molecular Weight518.07 g/mol
Exact Mass517.24
IUPAC Name4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine
SMILESCc1cccc2nc(Cl)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)CCCC5)c12
InChIInChI=1S/C28H32ClN7O/c1-18-7-6-10-21-25(18)26(32-28(29)31-21)35-12-5-4-11-23(35)22-17-24-30-20-9-3-2-8-19(20)27(36(24)33-22)34-13-15-37-16-14-34/h6-7,10,17,23H,2-5,8-9,11-16H2,1H3
InChIKeyGFLGSLLWQUGSCG-UHFFFAOYSA-N
XLogP5.08
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.07
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine?
The IUPAC name of 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine (CID 121406402) is 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine.
What is the SMILES notation for 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine?
The canonical SMILES for 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine is Cc1cccc2nc(Cl)nc(N3CCCCC3c3cc4nc5c(c(N6CCOCC6)n4n3)CCCC5)c12.
What is the InChIKey of 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine?
The InChIKey is GFLGSLLWQUGSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7O/c1-18-7-6-10-21-25(18)26(32-28(29)31-21)35-12-5-4-11-23(35)22-17-24-30-20-9-3-2-8-19(20)27(36(24)33-22)34-13-15-37-16-14-34/h6-7,10,17,23H,2-5,8-9,11-16H2,1H3.
What are the key properties of 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine?
4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine has a molecular weight of 518.07 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2-chloro-5-methylquinazolin-4-yl)piperidin-2-yl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]morpholine is sourced from PubChem (CID 121406402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).