4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid

C19H21N13O5 — CID 146197186

IUPAC4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid
SMILESN#CCCn1nnnc1CCC(NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cn1)C(=O)O
InChIInChI=1S/C19H21N13O5/c20-6-1-7-32-12(29-30-31-32)5-4-11(17(35)36)25-15(33)10-3-2-9(8-23-10)24-19(37)26-13-14(21)27-18(22)28-16(13)34/h2-3,8,11H,1,4-5,7H2,(H,25,33)(H,35,36)(H2,24,26,37)(H5,21,22,27,28,34)
InChIKeySMMCGDDQVJSNFY-UHFFFAOYSA-N
MW511.46 g/mol
LogP-1.31
Rot. Bonds10

About 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid

4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid (PubChem CID 146197186) has the molecular formula C19H21N13O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid
PubChem CID146197186
Molecular FormulaC19H21N13O5
Molecular Weight511.46 g/mol
Exact Mass511.18
IUPAC Name4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid
SMILESN#CCCn1nnnc1CCC(NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cn1)C(=O)O
InChIInChI=1S/C19H21N13O5/c20-6-1-7-32-12(29-30-31-32)5-4-11(17(35)36)25-15(33)10-3-2-9(8-23-10)24-19(37)26-13-14(21)27-18(22)28-16(13)34/h2-3,8,11H,1,4-5,7H2,(H,25,33)(H,35,36)(H2,24,26,37)(H5,21,22,27,28,34)
InChIKeySMMCGDDQVJSNFY-UHFFFAOYSA-N
XLogP-1.31
TPSA285.60 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid (CID 146197186) is 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid is N#CCCn1nnnc1CCC(NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cn1)C(=O)O.
What is the InChIKey of 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid?
The InChIKey is SMMCGDDQVJSNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N13O5/c20-6-1-7-32-12(29-30-31-32)5-4-11(17(35)36)25-15(33)10-3-2-9(8-23-10)24-19(37)26-13-14(21)27-18(22)28-16(13)34/h2-3,8,11H,1,4-5,7H2,(H,25,33)(H,35,36)(H2,24,26,37)(H5,21,22,27,28,34).
What are the key properties of 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid?
4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid has a molecular weight of 511.46 g/mol, XLogP of -1.31, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyanoethyl)tetrazol-5-yl]-2-[[5-[(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)carbamoylamino]pyridine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 146197186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).