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

C31H32N6S — CID 10391958

IUPAC4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
SMILESc1ccc(CCN2CCN(c3ncnc4c(-c5nc(-c6ccccc6)cs5)c5n(c34)CCCC5)CC2)cc1
InChIInChI=1S/C31H32N6S/c1-3-9-23(10-4-1)14-16-35-17-19-36(20-18-35)30-29-28(32-22-33-30)27(26-13-7-8-15-37(26)29)31-34-25(21-38-31)24-11-5-2-6-12-24/h1-6,9-12,21-22H,7-8,13-20H2
InChIKeyUGLLNZAKLLPBRX-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.92
Rot. Bonds6

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

4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole (PubChem CID 10391958) has the molecular formula C31H32N6S and a molecular weight of 520.71 g/mol. Its IUPAC name is 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
PubChem CID10391958
Molecular FormulaC31H32N6S
Molecular Weight520.71 g/mol
Exact Mass520.24
IUPAC Name4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole
SMILESc1ccc(CCN2CCN(c3ncnc4c(-c5nc(-c6ccccc6)cs5)c5n(c34)CCCC5)CC2)cc1
InChIInChI=1S/C31H32N6S/c1-3-9-23(10-4-1)14-16-35-17-19-36(20-18-35)30-29-28(32-22-33-30)27(26-13-7-8-15-37(26)29)31-34-25(21-38-31)24-11-5-2-6-12-24/h1-6,9-12,21-22H,7-8,13-20H2
InChIKeyUGLLNZAKLLPBRX-UHFFFAOYSA-N
XLogP5.92
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
The IUPAC name of 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole (CID 10391958) is 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole.
What is the SMILES notation for 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
The canonical SMILES for 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole is c1ccc(CCN2CCN(c3ncnc4c(-c5nc(-c6ccccc6)cs5)c5n(c34)CCCC5)CC2)cc1.
What is the InChIKey of 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
The InChIKey is UGLLNZAKLLPBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6S/c1-3-9-23(10-4-1)14-16-35-17-19-36(20-18-35)30-29-28(32-22-33-30)27(26-13-7-8-15-37(26)29)31-34-25(21-38-31)24-11-5-2-6-12-24/h1-6,9-12,21-22H,7-8,13-20H2.
What are the key properties of 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole?
4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole has a molecular weight of 520.71 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-[4-(2-phenylethyl)piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizin-10-yl]-1,3-thiazole is sourced from PubChem (CID 10391958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).