N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C21H28N6O3 — CID 175222064

IUPACN-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(C)C(O)COC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1
InChIInChI=1S/C21H28N6O3/c1-13(2)17(28)11-30-15-5-3-14(4-6-15)24-20(29)19-18-16(7-8-23-18)25-21(26-19)27-10-9-22-12-27/h7-10,12-15,17,23,28H,3-6,11H2,1-2H3,(H,24,29)
InChIKeyKLCYGPNRTNWJCI-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.22
Rot. Bonds7

About N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 175222064) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID175222064
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(C)C(O)COC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1
InChIInChI=1S/C21H28N6O3/c1-13(2)17(28)11-30-15-5-3-14(4-6-15)24-20(29)19-18-16(7-8-23-18)25-21(26-19)27-10-9-22-12-27/h7-10,12-15,17,23,28H,3-6,11H2,1-2H3,(H,24,29)
InChIKeyKLCYGPNRTNWJCI-UHFFFAOYSA-N
XLogP2.22
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

4,6-di(imidazol-1-yl)-N-[4-(2-methoxyethoxy)cyclohexyl]pyridine-2-carboxamide
CID 156885878
US11535621, Example 123b
CID 155598596
US11535621, Example 110
CID 155598615
2-(1H-Imidazol-1-yl)-N-((1s,4s)-4-(trifluoromethyl)cyclohexyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide and 2-(1H-imidazol-1-yl)-N-((1r,4r)-4-(trifluoromethyl)cyclohexyl)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 155598622
US11535621, Example 123a
CID 155598626
US11535621, Example 103
CID 155598653
US11535621, Example 235
CID 155598666
US11535621, Example 204
CID 155598669
US11535621, Example 157
CID 155598674
US11535621, Example 167
CID 155598687
US11535621, Example 273
CID 155598688
US11535621, Example 101
CID 155598689

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 175222064) is N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(C)C(O)COC1CCC(NC(=O)c2nc(-n3ccnc3)nc3cc[nH]c23)CC1.
What is the InChIKey of N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is KLCYGPNRTNWJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13(2)17(28)11-30-15-5-3-14(4-6-15)24-20(29)19-18-16(7-8-23-18)25-21(26-19)27-10-9-22-12-27/h7-10,12-15,17,23,28H,3-6,11H2,1-2H3,(H,24,29).
What are the key properties of N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxy-3-methylbutoxy)cyclohexyl]-2-imidazol-1-yl-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 175222064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).