4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid

C20H20F6N6O3 — CID 155856355

IUPAC4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ncnc3c2c(C(=O)NCC(F)(F)F)c2ccccn23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F3N6O.C2HF3O2/c1-25-6-8-26(9-7-25)15-14-13(17(28)22-10-18(19,20)21)12-4-2-3-5-27(12)16(14)24-11-23-15;3-2(4,5)1(6)7/h2-5,11H,6-10H2,1H3,(H,22,28);(H,6,7)
InChIKeyDNIJSULSQDJGHD-UHFFFAOYSA-N
MW506.41 g/mol
LogP2.56
Rot. Bonds3

About 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid

4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155856355) has the molecular formula C20H20F6N6O3 and a molecular weight of 506.41 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155856355
Molecular FormulaC20H20F6N6O3
Molecular Weight506.41 g/mol
Exact Mass506.15
IUPAC Name4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2ncnc3c2c(C(=O)NCC(F)(F)F)c2ccccn23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19F3N6O.C2HF3O2/c1-25-6-8-26(9-7-25)15-14-13(17(28)22-10-18(19,20)21)12-4-2-3-5-27(12)16(14)24-11-23-15;3-2(4,5)1(6)7/h2-5,11H,6-10H2,1H3,(H,22,28);(H,6,7)
InChIKeyDNIJSULSQDJGHD-UHFFFAOYSA-N
XLogP2.56
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyrimido[5,4-b]indolizine-5-carboxamide
CID 97407151
[4-(benzylamino)pyrimido[5,4-b]indolizin-5-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 97407148
N-(2,2-dimethylpropyl)-3-morpholin-4-ylimidazo[1,5-a]pyridine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171928250
4-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrimido[5,4-b]indolizine-5-carboxamide
CID 97442207
5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344725
7-benzyl-9-methyl-6-piperazin-1-ylpurin-8-one;2,2,2-trifluoroacetic acid
CID 68823241
5-methyl-N-[3-(N-methylanilino)propyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344750
3-(1-methylpyrazol-3-yl)-N-(2-pyridin-2-ylethyl)indolizine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155869533
N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344730
N'-[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19138271
(4-methyl-1,4-diazepan-1-yl)-[3-(2-methyl-1-propan-2-ylimidazol-4-yl)indolizin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155843445
5-methyl-4-(4-methylpiperazin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344718

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155856355) is 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(c2ncnc3c2c(C(=O)NCC(F)(F)F)c2ccccn23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DNIJSULSQDJGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O.C2HF3O2/c1-25-6-8-26(9-7-25)15-14-13(17(28)22-10-18(19,20)21)12-4-2-3-5-27(12)16(14)24-11-23-15;3-2(4,5)1(6)7/h2-5,11H,6-10H2,1H3,(H,22,28);(H,6,7).
What are the key properties of 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid?
4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 506.41 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)pyrimido[5,4-b]indolizine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).