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

C23H26F2N6O — CID 10455921

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H26F2N6O/c24-16-5-4-15(13-17(16)25)6-8-29-9-11-30(12-10-29)23-21-20(27-14-28-23)19(22(26)32)18-3-1-2-7-31(18)21/h4-5,13-14H,1-3,6-12H2,(H2,26,32)
InChIKeyPRXCGBDDTBLDKY-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.51
Rot. Bonds5

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

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (PubChem CID 10455921) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
PubChem CID10455921
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESNC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIInChI=1S/C23H26F2N6O/c24-16-5-4-15(13-17(16)25)6-8-29-9-11-30(12-10-29)23-21-20(27-14-28-23)19(22(26)32)18-3-1-2-7-31(18)21/h4-5,13-14H,1-3,6-12H2,(H2,26,32)
InChIKeyPRXCGBDDTBLDKY-UHFFFAOYSA-N
XLogP2.51
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.51
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]-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]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (CID 10455921) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-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]-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]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is NC(=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]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The InChIKey is PRXCGBDDTBLDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c24-16-5-4-15(13-17(16)25)6-8-29-9-11-30(12-10-29)23-21-20(27-14-28-23)19(22(26)32)18-3-1-2-7-31(18)21/h4-5,13-14H,1-3,6-12H2,(H2,26,32).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.51, 5 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]-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is sourced from PubChem (CID 10455921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).