N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide

C38H40N14O2 — CID 91036122

IUPACN-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc4nc(NC(=O)C5(C6(C(=O)Nc7nc8cccc(-c9cnc(N%10CCCC%10)nc9)n8n7)CC6)CC5)nn34)cn2)CC1
InChIInChI=1S/C38H40N14O2/c1-48-18-20-49(21-19-48)29-11-10-25(22-39-29)27-6-4-8-30-42-34(46-51(27)30)44-32(53)37(12-13-37)38(14-15-38)33(54)45-35-43-31-9-5-7-28(52(31)47-35)26-23-40-36(41-24-26)50-16-2-3-17-50/h4-11,22-24H,2-3,12-21H2,1H3,(H,44,46,53)(H,45,47,54)
InChIKeyRWZJAFWGDYKRNN-UHFFFAOYSA-N
MW724.83 g/mol
LogP3.78
Rot. Bonds9

About N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide

N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide (PubChem CID 91036122) has the molecular formula C38H40N14O2 and a molecular weight of 724.83 g/mol. Its IUPAC name is N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide
PubChem CID91036122
Molecular FormulaC38H40N14O2
Molecular Weight724.83 g/mol
Exact Mass724.35
IUPAC NameN-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc4nc(NC(=O)C5(C6(C(=O)Nc7nc8cccc(-c9cnc(N%10CCCC%10)nc9)n8n7)CC6)CC5)nn34)cn2)CC1
InChIInChI=1S/C38H40N14O2/c1-48-18-20-49(21-19-48)29-11-10-25(22-39-29)27-6-4-8-30-42-34(46-51(27)30)44-32(53)37(12-13-37)38(14-15-38)33(54)45-35-43-31-9-5-7-28(52(31)47-35)26-23-40-36(41-24-26)50-16-2-3-17-50/h4-11,22-24H,2-3,12-21H2,1H3,(H,44,46,53)(H,45,47,54)
InChIKeyRWZJAFWGDYKRNN-UHFFFAOYSA-N
XLogP3.78
TPSA166.97 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.83
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[2-methyl-6-[2-[(1-methylpyrazol-3-yl)amino]-6-(2-methyl-3-pyridinyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 62706815
N-(6-(2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl) imidazo[1,2-b]pyridazin-2-yl)-1-(pyridin-4-yl)piperidine-4-carboxamide
CID 118538702
US10030027, Example 240B
CID 129242898
1-[4-[5-[1-[(1-Benzyltriazol-4-yl)methyl]-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 145977420
4-(2-Cyclopropylethyl)-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 71621833
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698145
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-4,5,5-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698148
2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698157
4-[(Z)-2-Cyclopropylvinyl]-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698173
2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-4-(1-propan-2-ylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698193
4-(2,5-dimethylpyrazol-3-yl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89698230
N-[5-[3-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclopropanecarboxamide
CID 137088831

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide (CID 91036122) is N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide is CN1CCN(c2ccc(-c3cccc4nc(NC(=O)C5(C6(C(=O)Nc7nc8cccc(-c9cnc(N%10CCCC%10)nc9)n8n7)CC6)CC5)nn34)cn2)CC1.
What is the InChIKey of N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide?
The InChIKey is RWZJAFWGDYKRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N14O2/c1-48-18-20-49(21-19-48)29-11-10-25(22-39-29)27-6-4-8-30-42-34(46-51(27)30)44-32(53)37(12-13-37)38(14-15-38)33(54)45-35-43-31-9-5-7-28(52(31)47-35)26-23-40-36(41-24-26)50-16-2-3-17-50/h4-11,22-24H,2-3,12-21H2,1H3,(H,44,46,53)(H,45,47,54).
What are the key properties of N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide?
N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide has a molecular weight of 724.83 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1-[1-[[5-(2-pyrrolidin-1-ylpyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]carbamoyl]cyclopropyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91036122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).