4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole

C29H31N7S — CID 10346224

IUPAC4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
SMILESCc1nc(-c2c3n(c4c(N5CCN(Cc6ccnc7ccccc67)CC5)ncnc24)CCCC3)sc1C
InChIInChI=1S/C29H31N7S/c1-19-20(2)37-29(33-19)25-24-9-5-6-12-36(24)27-26(25)31-18-32-28(27)35-15-13-34(14-16-35)17-21-10-11-30-23-8-4-3-7-22(21)23/h3-4,7-8,10-11,18H,5-6,9,12-17H2,1-2H3
InChIKeyCVZBXOFHQFZDQN-UHFFFAOYSA-N
MW509.68 g/mol
LogP5.38
Rot. Bonds4

About 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole

4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole (PubChem CID 10346224) has the molecular formula C29H31N7S and a molecular weight of 509.68 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
PubChem CID10346224
Molecular FormulaC29H31N7S
Molecular Weight509.68 g/mol
Exact Mass509.24
IUPAC Name4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
SMILESCc1nc(-c2c3n(c4c(N5CCN(Cc6ccnc7ccccc67)CC5)ncnc24)CCCC3)sc1C
InChIInChI=1S/C29H31N7S/c1-19-20(2)37-29(33-19)25-24-9-5-6-12-36(24)27-26(25)31-18-32-28(27)35-15-13-34(14-16-35)17-21-10-11-30-23-8-4-3-7-22(21)23/h3-4,7-8,10-11,18H,5-6,9,12-17H2,1-2H3
InChIKeyCVZBXOFHQFZDQN-UHFFFAOYSA-N
XLogP5.38
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole (CID 10346224) is 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole is Cc1nc(-c2c3n(c4c(N5CCN(Cc6ccnc7ccccc67)CC5)ncnc24)CCCC3)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
The InChIKey is CVZBXOFHQFZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7S/c1-19-20(2)37-29(33-19)25-24-9-5-6-12-36(24)27-26(25)31-18-32-28(27)35-15-13-34(14-16-35)17-21-10-11-30-23-8-4-3-7-22(21)23/h3-4,7-8,10-11,18H,5-6,9,12-17H2,1-2H3.
What are the key properties of 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole has a molecular weight of 509.68 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[4-[4-(quinolin-4-ylmethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole is sourced from PubChem (CID 10346224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).