N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C22H26N8O — CID 168773252

IUPACN,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(Nc2ncc3c(-c4ccc5nnn(C)c5c4)c[nH]c3n2)CC1
InChIInChI=1S/C22H26N8O/c1-29(2)21(31)13-4-7-15(8-5-13)25-22-24-12-17-16(11-23-20(17)26-22)14-6-9-18-19(10-14)30(3)28-27-18/h6,9-13,15H,4-5,7-8H2,1-3H3,(H2,23,24,25,26)
InChIKeyRQOFEXHTKNCMBY-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.97
Rot. Bonds4

About N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 168773252) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID168773252
Molecular FormulaC22H26N8O
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC NameN,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESCN(C)C(=O)C1CCC(Nc2ncc3c(-c4ccc5nnn(C)c5c4)c[nH]c3n2)CC1
InChIInChI=1S/C22H26N8O/c1-29(2)21(31)13-4-7-15(8-5-13)25-22-24-12-17-16(11-23-20(17)26-22)14-6-9-18-19(10-14)30(3)28-27-18/h6,9-13,15H,4-5,7-8H2,1-3H3,(H2,23,24,25,26)
InChIKeyRQOFEXHTKNCMBY-UHFFFAOYSA-N
XLogP2.97
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-4-[[5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 168773855
[4-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 168772615
[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]-pyrrolidin-1-ylmethanone
CID 168772929
1-[4-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]piperidin-1-yl]ethanone
CID 168773965
5-(3-methylbenzotriazol-5-yl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773982
2-[4-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexyl]oxyethanol
CID 168773590
N-(4-methoxycyclohexyl)-5-[2-[(4-methoxycyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 168774063
N-(4-methoxycyclohexyl)-5-(3-methylbenzotriazol-5-yl)-4-(trideuteriomethoxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168772680
1-[(3aR,6aS)-5-[(5-cinnolin-6-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 168773230
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-methoxy-5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773122
N-(2-cyclopropyl-2,2-difluoroethyl)-5-(3-ethylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 168773186
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 168773496

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 168773252) is N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CN(C)C(=O)C1CCC(Nc2ncc3c(-c4ccc5nnn(C)c5c4)c[nH]c3n2)CC1.
What is the InChIKey of N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is RQOFEXHTKNCMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-29(2)21(31)13-4-7-15(8-5-13)25-22-24-12-17-16(11-23-20(17)26-22)14-6-9-18-19(10-14)30(3)28-27-18/h6,9-13,15H,4-5,7-8H2,1-3H3,(H2,23,24,25,26).
What are the key properties of N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[5-(3-methylbenzotriazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 168773252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).