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

C14H11ClFN5O — CID 59802568

IUPAC7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESNc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C14H11ClFN5O/c15-8-3-7(1-2-9(8)16)4-19-14(22)13-12-11(20-6-21-13)10(17)5-18-12/h1-3,5-6,18H,4,17H2,(H,19,22)
InChIKeyZGRFNRDLICWWKH-UHFFFAOYSA-N
MW319.73 g/mol
LogP2.26
Rot. Bonds3

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

7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59802568) has the molecular formula C14H11ClFN5O and a molecular weight of 319.73 g/mol. Its IUPAC name is 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59802568
Molecular FormulaC14H11ClFN5O
Molecular Weight319.73 g/mol
Exact Mass319.06
IUPAC Name7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESNc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C14H11ClFN5O/c15-8-3-7(1-2-9(8)16)4-19-14(22)13-12-11(20-6-21-13)10(17)5-18-12/h1-3,5-6,18H,4,17H2,(H,19,22)
InChIKeyZGRFNRDLICWWKH-UHFFFAOYSA-N
XLogP2.26
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.73
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59802568) is 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is Nc1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is ZGRFNRDLICWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN5O/c15-8-3-7(1-2-9(8)16)4-19-14(22)13-12-11(20-6-21-13)10(17)5-18-12/h1-3,5-6,18H,4,17H2,(H,19,22).
What are the key properties of 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 319.73 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(3-chloro-4-fluorophenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59802568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).