N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide

C26H26N8O — CID 146047724

IUPACN-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2[nH]1
InChIInChI=1S/C26H26N8O/c1-34(12-2-10-27)26(35)23-13-18-3-4-19(14-22(18)32-23)25-28-11-9-24(33-25)31-21-7-5-17(6-8-21)20-15-29-30-16-20/h3-9,11,13-14,20,29-30,32H,2,12,15-16H2,1H3,(H,28,31,33)
InChIKeyHLEABPNFESYNFX-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.55
Rot. Bonds7

About N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide

N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide (PubChem CID 146047724) has the molecular formula C26H26N8O and a molecular weight of 466.55 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide
PubChem CID146047724
Molecular FormulaC26H26N8O
Molecular Weight466.55 g/mol
Exact Mass466.22
IUPAC NameN-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide
SMILESCN(CCC#N)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2[nH]1
InChIInChI=1S/C26H26N8O/c1-34(12-2-10-27)26(35)23-13-18-3-4-19(14-22(18)32-23)25-28-11-9-24(33-25)31-21-7-5-17(6-8-21)20-15-29-30-16-20/h3-9,11,13-14,20,29-30,32H,2,12,15-16H2,1H3,(H,28,31,33)
InChIKeyHLEABPNFESYNFX-UHFFFAOYSA-N
XLogP3.55
TPSA121.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379449
6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379460
6-[4-[[3-(dimethylamino)-1H-indazol-5-yl]amino]pyrimidin-2-yl]-N-pyridazin-4-yl-1H-indole-2-carboxamide
CID 137387756
6-[4-[2-methoxy-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
CID 137379458
1-[6-[4-(3H-isoindol-5-ylamino)pyrimidin-2-yl]-1H-indol-2-yl]-3-methylbutan-1-one
CID 159663986
[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone
CID 165414606
phenyl 5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindole-2-carboxylate
CID 165414570
[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]-(3-pyridin-4-ylpiperidin-1-yl)methanone
CID 137381745
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137387475
N-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indole-2-carboxamide
CID 137379422
6-[4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
CID 137379393
2,6-diazaspiro[3.3]heptan-2-yl-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1H-indol-2-yl]methanone
CID 137382104

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide (CID 146047724) is N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide is CN(CCC#N)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2[nH]1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide?
The InChIKey is HLEABPNFESYNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O/c1-34(12-2-10-27)26(35)23-13-18-3-4-19(14-22(18)32-23)25-28-11-9-24(33-25)31-21-7-5-17(6-8-21)20-15-29-30-16-20/h3-9,11,13-14,20,29-30,32H,2,12,15-16H2,1H3,(H,28,31,33).
What are the key properties of N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide?
N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-6-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 146047724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).