2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane

C27H35ClN6O3 — CID 142498178

IUPAC2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C25H29ClN6O3.C2H6/c1-33-19-11-17(12-20(34-2)22(19)35-3)32-14-21(27-15-32)28-23-18-9-10-31(24(18)30-25(26)29-23)13-16-7-5-4-6-8-16;1-2/h9-12,14-16H,4-8,13H2,1-3H3,(H,28,29,30);1-2H3
InChIKeyRIMKBHPFECANLH-UHFFFAOYSA-N
MW527.07 g/mol
LogP6.65
Rot. Bonds8

About 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane

2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane (PubChem CID 142498178) has the molecular formula C27H35ClN6O3 and a molecular weight of 527.07 g/mol. Its IUPAC name is 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
PubChem CID142498178
Molecular FormulaC27H35ClN6O3
Molecular Weight527.07 g/mol
Exact Mass526.25
IUPAC Name2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC
InChIInChI=1S/C25H29ClN6O3.C2H6/c1-33-19-11-17(12-20(34-2)22(19)35-3)32-14-21(27-15-32)28-23-18-9-10-31(24(18)30-25(26)29-23)13-16-7-5-4-6-8-16;1-2/h9-12,14-16H,4-8,13H2,1-3H3,(H,28,29,30);1-2H3
InChIKeyRIMKBHPFECANLH-UHFFFAOYSA-N
XLogP6.65
TPSA88.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane with MolForge

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Related Compounds

2,4-Diamino-5-Methyl-6-[(3,4,5-Trimethoxy-N-Methylanilino)Methyl]Pyrido[2,3-D]Pyrimidine
CID 447815
7-Pyridin-2-YL-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo(2,3-D)pyrimidin-2-amine
CID 11957393
5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 456204
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2h
CID 5329421
5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10j
CID 10253089
5-methyl-7-[3-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11328632
Casein Kinase II Inhibitor IV
CID 11453158
N*1*-{5-[2-(3,4,5-Trimethoxy-phenylamino)-pyrimidin-4-yl]-pyridin-2-yl}-ethane-1,2-diamine
CID 15550318
4-(2-Anilinopyridin-3-Yl)-N-(3,4,5-Trimethoxyphenyl)-1,3,5-Triazin-2-Amine
CID 16040288
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10d
CID 25138154

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The IUPAC name of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane (CID 142498178) is 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The canonical SMILES for 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane is CC.COc1cc(-n2cnc(Nc3nc(Cl)nc4c3ccn4CC3CCCCC3)c2)cc(OC)c1OC.
What is the InChIKey of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The InChIKey is RIMKBHPFECANLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3.C2H6/c1-33-19-11-17(12-20(34-2)22(19)35-3)32-14-21(27-15-32)28-23-18-9-10-31(24(18)30-25(26)29-23)13-16-7-5-4-6-8-16;1-2/h9-12,14-16H,4-8,13H2,1-3H3,(H,28,29,30);1-2H3.
What are the key properties of 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane?
2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane has a molecular weight of 527.07 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-(cyclohexylmethyl)-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 142498178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).