4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide

C25H30F2N6O — CID 11408751

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESCCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIInChI=1S/C25H30F2N6O/c1-2-28-25(34)21-20-5-3-4-9-33(20)23-22(21)29-16-30-24(23)32-13-11-31(12-14-32)10-8-17-6-7-18(26)19(27)15-17/h6-7,15-16H,2-5,8-14H2,1H3,(H,28,34)
InChIKeyHXAMYHYXTZMWQW-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.16
Rot. Bonds6

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (PubChem CID 11408751) has the molecular formula C25H30F2N6O and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
PubChem CID11408751
Molecular FormulaC25H30F2N6O
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESCCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIInChI=1S/C25H30F2N6O/c1-2-28-25(34)21-20-5-3-4-9-33(20)23-22(21)29-16-30-24(23)32-13-11-31(12-14-32)10-8-17-6-7-18(26)19(27)15-17/h6-7,15-16H,2-5,8-14H2,1H3,(H,28,34)
InChIKeyHXAMYHYXTZMWQW-UHFFFAOYSA-N
XLogP3.16
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (CID 11408751) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is CCNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The InChIKey is HXAMYHYXTZMWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O/c1-2-28-25(34)21-20-5-3-4-9-33(20)23-22(21)29-16-30-24(23)32-13-11-31(12-14-32)10-8-17-6-7-18(26)19(27)15-17/h6-7,15-16H,2-5,8-14H2,1H3,(H,28,34).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide has a molecular weight of 468.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-ethyl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is sourced from PubChem (CID 11408751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).