4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide

C23H22F2N6O — CID 10320818

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide
SMILESNC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
InChIKeyOSTWYWCXYVRVGR-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.85
Rot. Bonds5

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide (PubChem CID 10320818) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide
PubChem CID10320818
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide
SMILESNC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32)
InChIKeyOSTWYWCXYVRVGR-UHFFFAOYSA-N
XLogP2.85
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide (CID 10320818) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide is NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide?
The InChIKey is OSTWYWCXYVRVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c24-16-5-4-14(12-17(16)25)6-7-30-8-10-31(11-9-30)23-21-20(27-13-28-23)19-15(22(26)32)2-1-3-18(19)29-21/h1-5,12-13,29H,6-11H2,(H2,26,32).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide has a molecular weight of 436.47 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-5H-pyrimido[5,4-b]indole-9-carboxamide is sourced from PubChem (CID 10320818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).