7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C22H19N7O4 — CID 71067000

IUPAC7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESN#CC1CCCN1C(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C22H19N7O4/c23-7-13-2-1-5-29(13)22(32)14-9-24-19-18(14)26-11-27-20(19)21(31)25-8-12-3-4-16-15(6-12)28-17(30)10-33-16/h3-4,6,9,11,13,24H,1-2,5,8,10H2,(H,25,31)(H,28,30)
InChIKeyCWWWXTBSJZARHT-UHFFFAOYSA-N
MW445.44 g/mol
LogP1.35
Rot. Bonds4

About 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 71067000) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID71067000
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESN#CC1CCCN1C(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C22H19N7O4/c23-7-13-2-1-5-29(13)22(32)14-9-24-19-18(14)26-11-27-20(19)21(31)25-8-12-3-4-16-15(6-12)28-17(30)10-33-16/h3-4,6,9,11,13,24H,1-2,5,8,10H2,(H,25,31)(H,28,30)
InChIKeyCWWWXTBSJZARHT-UHFFFAOYSA-N
XLogP1.35
TPSA153.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

7-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802003
7-[2-(4-chlorophenyl)pyrrolidine-1-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59801949
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
7-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802090
7-[3-(hydroxyamino)-3-methylbutanoyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24802572
7-N-[(1-benzylpiperidin-4-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801987
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(pyridin-3-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802114
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136
N-ethylbutan-1-amine;4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 159458721

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 71067000) is 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is N#CC1CCCN1C(=O)c1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.
What is the InChIKey of 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is CWWWXTBSJZARHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4/c23-7-13-2-1-5-29(13)22(32)14-9-24-19-18(14)26-11-27-20(19)21(31)25-8-12-3-4-16-15(6-12)28-17(30)10-33-16/h3-4,6,9,11,13,24H,1-2,5,8,10H2,(H,25,31)(H,28,30).
What are the key properties of 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyanopyrrolidine-1-carbonyl)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 71067000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).