(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

C25H27F3N6O3 — CID 155829058

IUPAC(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(C(=O)c2cc3c(c4ccccc4n3C)n2-c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N6O.C2HF3O2/c1-16(2)27-11-13-28(14-12-27)22(30)20-15-19-21(29(20)23-24-9-6-10-25-23)17-7-4-5-8-18(17)26(19)3;3-2(4,5)1(6)7/h4-10,15-16H,11-14H2,1-3H3;(H,6,7)
InChIKeyDUTOCIPWMPKPID-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.71
Rot. Bonds3

About (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid

(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155829058) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155829058
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(C(=O)c2cc3c(c4ccccc4n3C)n2-c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N6O.C2HF3O2/c1-16(2)27-11-13-28(14-12-27)22(30)20-15-19-21(29(20)23-24-9-6-10-25-23)17-7-4-5-8-18(17)26(19)3;3-2(4,5)1(6)7/h4-10,15-16H,11-14H2,1-3H3;(H,6,7)
InChIKeyDUTOCIPWMPKPID-UHFFFAOYSA-N
XLogP3.71
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-(cyclopropylmethyl)-1-methylpyrrolo[3,2-b]indol-2-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838905
4-propan-2-yl-N-(pyridin-3-ylmethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850403
N-cyclopropyl-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441846
(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 131654461
[1-(2-methoxyethyl)-4-propan-2-ylpyrrolo[3,2-b]indol-2-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid
CID 155850470
N-(3-hydroxy-2,2-dimethylpropyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441870
N-(2,4-difluorophenyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97385191
4-methyl-N-(2-pyridin-2-ylethyl)-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441858
4-(cyclopropylmethyl)-1-pyrimidin-2-yl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155857389
4-methyl-N-(3-morpholin-4-ylpropyl)-1-propan-2-ylpyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833248
N-(furan-2-ylmethyl)-4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indole-2-carboxamide
CID 97441859
1,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,2-b]indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155838455

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid (CID 155829058) is (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N1CCN(C(=O)c2cc3c(c4ccccc4n3C)n2-c2ncccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DUTOCIPWMPKPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.C2HF3O2/c1-16(2)27-11-13-28(14-12-27)22(30)20-15-19-21(29(20)23-24-9-6-10-25-23)17-7-4-5-8-18(17)26(19)3;3-2(4,5)1(6)7/h4-10,15-16H,11-14H2,1-3H3;(H,6,7).
What are the key properties of (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid?
(4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 516.52 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1-pyrimidin-2-ylpyrrolo[3,2-b]indol-2-yl)-(4-propan-2-ylpiperazin-1-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).