(6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

C22H20ClN7O2 — CID 166101596

IUPAC(6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ccc(N)nc1
InChIInChI=1S/C22H20ClN7O2/c1-30-20(21(31)32-12-14-7-8-18(24)26-11-14)15(9-13-5-3-2-4-6-13)19(29-30)16-10-17(23)28-22(25)27-16/h2-8,10-11H,9,12H2,1H3,(H2,24,26)(H2,25,27,28)
InChIKeyULFAKPYGMIITRA-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.04
Rot. Bonds6

About (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate

(6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (PubChem CID 166101596) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
PubChem CID166101596
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name(6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate
SMILESCn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ccc(N)nc1
InChIInChI=1S/C22H20ClN7O2/c1-30-20(21(31)32-12-14-7-8-18(24)26-11-14)15(9-13-5-3-2-4-6-13)19(29-30)16-10-17(23)28-22(25)27-16/h2-8,10-11H,9,12H2,1H3,(H2,24,26)(H2,25,27,28)
InChIKeyULFAKPYGMIITRA-UHFFFAOYSA-N
XLogP3.04
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate (CID 166101596) is (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is Cn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)OCc1ccc(N)nc1.
What is the InChIKey of (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
The InChIKey is ULFAKPYGMIITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-30-20(21(31)32-12-14-7-8-18(24)26-11-14)15(9-13-5-3-2-4-6-13)19(29-30)16-10-17(23)28-22(25)27-16/h2-8,10-11H,9,12H2,1H3,(H2,24,26)(H2,25,27,28).
What are the key properties of (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate?
(6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate has a molecular weight of 449.90 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)methyl 3-(2-amino-6-chloropyrimidin-4-yl)-4-benzyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 166101596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).