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

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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).