4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide

C56H51BrN12O2 — CID 157430213

IUPAC4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc2nc(-c3ccccc3)cc(Nc3ccc(C(=O)N(C)CCc4ccccn4)cc3)n2n1.Cc1nn2c(Nc3ccc(C(=O)N(C)CCc4ccccn4)cc3)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C28H25BrN6O.C28H26N6O/c1-19-26(29)27-32-24(20-8-4-3-5-9-20)18-25(35(27)33-19)31-23-13-11-21(12-14-23)28(36)34(2)17-15-22-10-6-7-16-30-22;1-20-18-26-31-25(21-8-4-3-5-9-21)19-27(34(26)32-20)30-24-13-11-22(12-14-24)28(35)33(2)17-15-23-10-6-7-16-29-23/h3-14,16,18,31H,15,17H2,1-2H3;3-14,16,18-19,30H,15,17H2,1-2H3
InChIKeyBQLAAAHNLKIOOJ-UHFFFAOYSA-N
MW1004.01 g/mol
LogP11.08
Rot. Bonds14

About 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide

4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide (PubChem CID 157430213) has the molecular formula C56H51BrN12O2 and a molecular weight of 1004.01 g/mol. Its IUPAC name is 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
PubChem CID157430213
Molecular FormulaC56H51BrN12O2
Molecular Weight1004.01 g/mol
Exact Mass1002.34
IUPAC Name4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide
SMILESCc1cc2nc(-c3ccccc3)cc(Nc3ccc(C(=O)N(C)CCc4ccccn4)cc3)n2n1.Cc1nn2c(Nc3ccc(C(=O)N(C)CCc4ccccn4)cc3)cc(-c3ccccc3)nc2c1Br
InChIInChI=1S/C28H25BrN6O.C28H26N6O/c1-19-26(29)27-32-24(20-8-4-3-5-9-20)18-25(35(27)33-19)31-23-13-11-21(12-14-23)28(36)34(2)17-15-22-10-6-7-16-30-22;1-20-18-26-31-25(21-8-4-3-5-9-21)19-27(34(26)32-20)30-24-13-11-22(12-14-24)28(35)33(2)17-15-23-10-6-7-16-29-23/h3-14,16,18,31H,15,17H2,1-2H3;3-14,16,18-19,30H,15,17H2,1-2H3
InChIKeyBQLAAAHNLKIOOJ-UHFFFAOYSA-N
XLogP11.08
TPSA150.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.01
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide with MolForge

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Related Compounds

4-[4-[3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]benzamide
CID 137348547
7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604256
(R)-3-Methyl-7-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-2-((6-methylpyridin-2-yl)methyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
CID 122604287
(3S)-3-methyl-7-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 122604354
1-[(3R)-3-[3-[1-(4-acetylphenyl)triazol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 137348686
3-Methyl-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 137647232
4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-methyl-1-piperazinyl)ethyl]-1H-pyrrolo-[2,3-b]pyridine-2-carboxamide
CID 46236769
2-phenyl-4-[(1-phenylpyrazolo[5,4-b]pyridin-3-yl)amino]-7,8-dihydro-6H-1,6-naphthyridin-5-one
CID 53494800
Tnks-IN-41
CID 73442233
4-[4-amino-1-[(2R)-1-but-2-ynoylpyrrolidin-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 168279948
4-[[6-[4-(Dimethylamino)piperidin-1-yl]pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86305036
4-[[6-(4-Propan-2-ylpiperazin-1-yl)pyridazin-3-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86305037

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
The IUPAC name of 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide (CID 157430213) is 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide.
What is the SMILES notation for 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
The canonical SMILES for 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide is Cc1cc2nc(-c3ccccc3)cc(Nc3ccc(C(=O)N(C)CCc4ccccn4)cc3)n2n1.Cc1nn2c(Nc3ccc(C(=O)N(C)CCc4ccccn4)cc3)cc(-c3ccccc3)nc2c1Br.
What is the InChIKey of 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
The InChIKey is BQLAAAHNLKIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN6O.C28H26N6O/c1-19-26(29)27-32-24(20-8-4-3-5-9-20)18-25(35(27)33-19)31-23-13-11-21(12-14-23)28(36)34(2)17-15-22-10-6-7-16-30-22;1-20-18-26-31-25(21-8-4-3-5-9-21)19-27(34(26)32-20)30-24-13-11-22(12-14-24)28(35)33(2)17-15-23-10-6-7-16-29-23/h3-14,16,18,31H,15,17H2,1-2H3;3-14,16,18-19,30H,15,17H2,1-2H3.
What are the key properties of 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide?
4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide has a molecular weight of 1004.01 g/mol, XLogP of 11.08, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-methyl-N-(2-pyridin-2-ylethyl)benzamide;N-methyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N-(2-pyridin-2-ylethyl)benzamide is sourced from PubChem (CID 157430213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).