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

C29H33N7S — CID 10255821

IUPAC4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
SMILESCc1nc(-c2c3n(c4c(N5CCN(Cc6cn(C)c7ccccc67)CC5)ncnc24)CCCC3)sc1C
InChIInChI=1S/C29H33N7S/c1-19-20(2)37-29(32-19)25-24-10-6-7-11-36(24)27-26(25)30-18-31-28(27)35-14-12-34(13-15-35)17-21-16-33(3)23-9-5-4-8-22(21)23/h4-5,8-9,16,18H,6-7,10-15,17H2,1-3H3
InChIKeyPMVVGNMFZIIJHK-UHFFFAOYSA-N
MW511.70 g/mol
LogP5.32
Rot. Bonds4

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

4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole (PubChem CID 10255821) has the molecular formula C29H33N7S and a molecular weight of 511.70 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]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-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
PubChem CID10255821
Molecular FormulaC29H33N7S
Molecular Weight511.70 g/mol
Exact Mass511.25
IUPAC Name4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
SMILESCc1nc(-c2c3n(c4c(N5CCN(Cc6cn(C)c7ccccc67)CC5)ncnc24)CCCC3)sc1C
InChIInChI=1S/C29H33N7S/c1-19-20(2)37-29(32-19)25-24-10-6-7-11-36(24)27-26(25)30-18-31-28(27)35-14-12-34(13-15-35)17-21-16-33(3)23-9-5-4-8-22(21)23/h4-5,8-9,16,18H,6-7,10-15,17H2,1-3H3
InChIKeyPMVVGNMFZIIJHK-UHFFFAOYSA-N
XLogP5.32
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.70
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]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-[(1-methylindol-3-yl)methyl]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-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole (CID 10255821) is 4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]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-[(1-methylindol-3-yl)methyl]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-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole is Cc1nc(-c2c3n(c4c(N5CCN(Cc6cn(C)c7ccccc67)CC5)ncnc24)CCCC3)sc1C.
What is the InChIKey of 4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
The InChIKey is PMVVGNMFZIIJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7S/c1-19-20(2)37-29(32-19)25-24-10-6-7-11-36(24)27-26(25)30-18-31-28(27)35-14-12-34(13-15-35)17-21-16-33(3)23-9-5-4-8-22(21)23/h4-5,8-9,16,18H,6-7,10-15,17H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
4,5-dimethyl-2-[4-[4-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole has a molecular weight of 511.70 g/mol, XLogP of 5.32, 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-[(1-methylindol-3-yl)methyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole is sourced from PubChem (CID 10255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).