3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene

C23H22N6 — CID 134439695

IUPAC3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4cnn(C)c4)c2)C2CCC3C2)n1
InChIInChI=1S/C23H22N6/c1-14-4-3-5-19(26-14)21-22(29-18-7-6-16(10-18)23(29)27-21)15-8-9-24-20(11-15)17-12-25-28(2)13-17/h3-5,8-9,11-13,16,18H,6-7,10H2,1-2H3
InChIKeyBPRNIBFKCRFPOU-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.54
Rot. Bonds3

About 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene

3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene (PubChem CID 134439695) has the molecular formula C23H22N6 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene.

Molecular Properties

Compound Name3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
PubChem CID134439695
Molecular FormulaC23H22N6
Molecular Weight382.47 g/mol
Exact Mass382.19
IUPAC Name3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4cnn(C)c4)c2)C2CCC3C2)n1
InChIInChI=1S/C23H22N6/c1-14-4-3-5-19(26-14)21-22(29-18-7-6-16(10-18)23(29)27-21)15-8-9-24-20(11-15)17-12-25-28(2)13-17/h3-5,8-9,11-13,16,18H,6-7,10H2,1-2H3
InChIKeyBPRNIBFKCRFPOU-UHFFFAOYSA-N
XLogP4.54
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The IUPAC name of 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene (CID 134439695) is 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene.
What is the SMILES notation for 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The canonical SMILES for 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene is Cc1cccc(-c2nc3n(c2-c2ccnc(-c4cnn(C)c4)c2)C2CCC3C2)n1.
What is the InChIKey of 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
The InChIKey is BPRNIBFKCRFPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6/c1-14-4-3-5-19(26-14)21-22(29-18-7-6-16(10-18)23(29)27-21)15-8-9-24-20(11-15)17-12-25-28(2)13-17/h3-5,8-9,11-13,16,18H,6-7,10H2,1-2H3.
What are the key properties of 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene?
3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene has a molecular weight of 382.47 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene is sourced from PubChem (CID 134439695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).