2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline

C84H95F3N16O3 — CID 159566712

IUPAC2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline
SMILESC=C(Nc1ccc(C(F)(F)F)cc1)c1ccn2c(C)cc(C)nc12.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C22H27N5O.2C22H26N4O.C18H16F3N3/c1-16-14-17(2)27-9-8-20(21(27)23-16)22(28)24-19-6-4-18(5-7-19)15-26-12-10-25(3)11-13-26;2*1-16-14-17(2)26-13-10-20(21(26)23-16)22(27)24-19-8-6-18(7-9-19)15-25-11-4-3-5-12-25;1-11-10-12(2)24-9-8-16(17(24)22-11)13(3)23-15-6-4-14(5-7-15)18(19,20)21/h4-9,14H,10-13,15H2,1-3H3,(H,24,28);2*6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,27);4-10,23H,3H2,1-2H3
InChIKeyMHHDYQMXOUQZRQ-UHFFFAOYSA-N
MW1433.79 g/mol
LogP16.38
Rot. Bonds15

About 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline

2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline (PubChem CID 159566712) has the molecular formula C84H95F3N16O3 and a molecular weight of 1433.79 g/mol. Its IUPAC name is 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline
PubChem CID159566712
Molecular FormulaC84H95F3N16O3
Molecular Weight1433.79 g/mol
Exact Mass1432.77
IUPAC Name2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline
SMILESC=C(Nc1ccc(C(F)(F)F)cc1)c1ccn2c(C)cc(C)nc12.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2n1
InChIInChI=1S/C22H27N5O.2C22H26N4O.C18H16F3N3/c1-16-14-17(2)27-9-8-20(21(27)23-16)22(28)24-19-6-4-18(5-7-19)15-26-12-10-25(3)11-13-26;2*1-16-14-17(2)26-13-10-20(21(26)23-16)22(27)24-19-8-6-18(7-9-19)15-25-11-4-3-5-12-25;1-11-10-12(2)24-9-8-16(17(24)22-11)13(3)23-15-6-4-14(5-7-15)18(19,20)21/h4-9,14H,10-13,15H2,1-3H3,(H,24,28);2*6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,27);4-10,23H,3H2,1-2H3
InChIKeyMHHDYQMXOUQZRQ-UHFFFAOYSA-N
XLogP16.38
TPSA181.49 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.79
LogP ≤ 516.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline with MolForge

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Related Compounds

(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768631
7-cyclohexyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptane-2-carbonyl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355681
(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-methylimidazo[1,2-a]pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]pyrrolidine-2-carboxamide
CID 71598101
2-(4-methylanilino)-7-propyl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 69582094
2-(4-methylanilino)-7-(2-methylbutan-2-yl)-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 69582349
4-{4-[1-(2-dimethylamino-ethyl)-4-(4-fluoro-3-trifluoromethyl-phenyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,7-dihydro-pyrrolo[2,3-d]-pyrimidin-6-one hemihydrate
CID 87330609
Bis(4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-2-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one);hydrate
CID 88851881
5-[amino-[2-amino-2-[7-[[3-[amino-[2-amino-2-(6-methylimidazo[1,2-a]pyrazin-3-yl)ethenyl]amino]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]-6-methylimidazo[1,2-a]pyrazin-7-ium-3-yl]ethenyl]amino]-6-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 91524380
(5-Ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118693545
2,5-Diazabicyclo[2.2.1]heptan-2-yl-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859689
[6-[[5-Fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 118859714
[4-(4-Ethylpiperazin-1-yl)piperidin-1-yl]-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanone
CID 118859882

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline (CID 159566712) is 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline is C=C(Nc1ccc(C(F)(F)F)cc1)c1ccn2c(C)cc(C)nc12.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2n1.Cc1cc(C)n2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)c2n1.
What is the InChIKey of 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline?
The InChIKey is MHHDYQMXOUQZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.2C22H26N4O.C18H16F3N3/c1-16-14-17(2)27-9-8-20(21(27)23-16)22(28)24-19-6-4-18(5-7-19)15-26-12-10-25(3)11-13-26;2*1-16-14-17(2)26-13-10-20(21(26)23-16)22(27)24-19-8-6-18(7-9-19)15-25-11-4-3-5-12-25;1-11-10-12(2)24-9-8-16(17(24)22-11)13(3)23-15-6-4-14(5-7-15)18(19,20)21/h4-9,14H,10-13,15H2,1-3H3,(H,24,28);2*6-10,13-14H,3-5,11-12,15H2,1-2H3,(H,24,27);4-10,23H,3H2,1-2H3.
What are the key properties of 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline?
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline has a molecular weight of 1433.79 g/mol, XLogP of 16.38, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide;bis(2,4-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolo[1,2-a]pyrimidine-8-carboxamide);N-[1-(2,4-dimethylpyrrolo[1,2-a]pyrimidin-8-yl)ethenyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 159566712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).