2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

C19H28N6 — CID 56910428

IUPAC2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CCC(CCn4cccn4)CC3)n1)CCNCC2
InChIInChI=1S/C19H28N6/c1-15-22-18-4-10-20-9-3-17(18)19(23-15)24-12-5-16(6-13-24)7-14-25-11-2-8-21-25/h2,8,11,16,20H,3-7,9-10,12-14H2,1H3
InChIKeyIIKXELROXJGLNZ-UHFFFAOYSA-N
MW340.48 g/mol
LogP1.98
Rot. Bonds4

About 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (PubChem CID 56910428) has the molecular formula C19H28N6 and a molecular weight of 340.48 g/mol. Its IUPAC name is 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
PubChem CID56910428
Molecular FormulaC19H28N6
Molecular Weight340.48 g/mol
Exact Mass340.24
IUPAC Name2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CCC(CCn4cccn4)CC3)n1)CCNCC2
InChIInChI=1S/C19H28N6/c1-15-22-18-4-10-20-9-3-17(18)19(23-15)24-12-5-16(6-13-24)7-14-25-11-2-8-21-25/h2,8,11,16,20H,3-7,9-10,12-14H2,1H3
InChIKeyIIKXELROXJGLNZ-UHFFFAOYSA-N
XLogP1.98
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The IUPAC name of 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine (CID 56910428) is 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine.
What is the SMILES notation for 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The canonical SMILES for 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is Cc1nc2c(c(N3CCC(CCn4cccn4)CC3)n1)CCNCC2.
What is the InChIKey of 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
The InChIKey is IIKXELROXJGLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c1-15-22-18-4-10-20-9-3-17(18)19(23-15)24-12-5-16(6-13-24)7-14-25-11-2-8-21-25/h2,8,11,16,20H,3-7,9-10,12-14H2,1H3.
What are the key properties of 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine?
2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine has a molecular weight of 340.48 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine is sourced from PubChem (CID 56910428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).