4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

C21H21ClFN5O2 — CID 59801950

IUPAC4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESO=C(NC1CCCCC1)c1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C21H21ClFN5O2/c22-15-8-12(6-7-16(15)23)9-25-21(30)19-18-17(26-11-27-19)14(10-24-18)20(29)28-13-4-2-1-3-5-13/h6-8,10-11,13,24H,1-5,9H2,(H,25,30)(H,28,29)
InChIKeyDXPWKAUKIDJRHE-UHFFFAOYSA-N
MW429.88 g/mol
LogP3.74
Rot. Bonds5

About 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide

4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (PubChem CID 59801950) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.

Molecular Properties

Compound Name4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
PubChem CID59801950
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
SMILESO=C(NC1CCCCC1)c1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C21H21ClFN5O2/c22-15-8-12(6-7-16(15)23)9-25-21(30)19-18-17(26-11-27-19)14(10-24-18)20(29)28-13-4-2-1-3-5-13/h6-8,10-11,13,24H,1-5,9H2,(H,25,30)(H,28,29)
InChIKeyDXPWKAUKIDJRHE-UHFFFAOYSA-N
XLogP3.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The IUPAC name of 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide (CID 59801950) is 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide.
What is the SMILES notation for 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The canonical SMILES for 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is O=C(NC1CCCCC1)c1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
The InChIKey is DXPWKAUKIDJRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c22-15-8-12(6-7-16(15)23)9-25-21(30)19-18-17(26-11-27-19)14(10-24-18)20(29)28-13-4-2-1-3-5-13/h6-8,10-11,13,24H,1-5,9H2,(H,25,30)(H,28,29).
What are the key properties of 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide?
4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-chloro-4-fluorophenyl)methyl]-7-N-cyclohexyl-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide is sourced from PubChem (CID 59801950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).