N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide

C24H29N7O2 — CID 155555922

IUPACN-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN3CCN(C)CC3)cccc12
InChIInChI=1S/C24H29N7O2/c1-15-12-26-24(29-23(33)16-6-7-16)28-21(15)18-13-25-22-17(18)4-3-5-19(22)27-20(32)14-31-10-8-30(2)9-11-31/h3-5,12-13,16,25H,6-11,14H2,1-2H3,(H,27,32)(H,26,28,29,33)
InChIKeyLYABOMKPKJUPPY-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.47
Rot. Bonds6

About N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide

N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 155555922) has the molecular formula C24H29N7O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID155555922
Molecular FormulaC24H29N7O2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC NameN-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESCc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN3CCN(C)CC3)cccc12
InChIInChI=1S/C24H29N7O2/c1-15-12-26-24(29-23(33)16-6-7-16)28-21(15)18-13-25-22-17(18)4-3-5-19(22)27-20(32)14-31-10-8-30(2)9-11-31/h3-5,12-13,16,25H,6-11,14H2,1-2H3,(H,27,32)(H,26,28,29,33)
InChIKeyLYABOMKPKJUPPY-UHFFFAOYSA-N
XLogP2.47
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Histidyltryptophyldiketopiperazine
CID 24066854
1-ethyl-3-[7-(2-pyridyl)-5-(3-pyridyl)-1H-benzimidazol-2-yl]urea
CID 11428309
1-Ethyl-3-[5-(5-Fluoropyridin-3-Yl)-7-(Pyrimidin-2-Yl)-1h-Benzimidazol-2-Yl]urea
CID 11494578
3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11646514
3-ethyl-1-[6-(piperidin-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365983
3-ethyl-1-[6-methyl-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 21365990
1-(6-(4-(Cyclopropylcarbamoyl)-1H-imidazol-1-yl)-4-(pyridin-2-yl)-1H-benzo[d]imidazol-2-yl)-3-ethylurea
CID 24971306
3-ethyl-1-[7-(3-fluoropyridin-2-yl)-5-(1-methyl-2-oxo-1,2-dihydropyridin-4-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 24971307
Psb-KD107
CID 44437220
2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
CID 145996528
rac 3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)piperidine-1-carboxamide
CID 18332650
Cyclopropanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444863

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide (CID 155555922) is N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide is Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN3CCN(C)CC3)cccc12.
What is the InChIKey of N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is LYABOMKPKJUPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2/c1-15-12-26-24(29-23(33)16-6-7-16)28-21(15)18-13-25-22-17(18)4-3-5-19(22)27-20(32)14-31-10-8-30(2)9-11-31/h3-5,12-13,16,25H,6-11,14H2,1-2H3,(H,27,32)(H,26,28,29,33).
What are the key properties of N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 447.54 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-[7-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-1H-indol-3-yl]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 155555922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).