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

C18H27N7 — CID 56902601

IUPAC4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESNc1nc2c(c(N3CCC(CCn4cccn4)CC3)n1)CCNCC2
InChIInChI=1S/C18H27N7/c19-18-22-16-3-9-20-8-2-15(16)17(23-18)24-11-4-14(5-12-24)6-13-25-10-1-7-21-25/h1,7,10,14,20H,2-6,8-9,11-13H2,(H2,19,22,23)
InChIKeyMVACCJFTGAKXHE-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.25
Rot. Bonds4

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

4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (PubChem CID 56902601) has the molecular formula C18H27N7 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.

Molecular Properties

Compound Name4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
PubChem CID56902601
Molecular FormulaC18H27N7
Molecular Weight341.46 g/mol
Exact Mass341.23
IUPAC Name4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
SMILESNc1nc2c(c(N3CCC(CCn4cccn4)CC3)n1)CCNCC2
InChIInChI=1S/C18H27N7/c19-18-22-16-3-9-20-8-2-15(16)17(23-18)24-11-4-14(5-12-24)6-13-25-10-1-7-21-25/h1,7,10,14,20H,2-6,8-9,11-13H2,(H2,19,22,23)
InChIKeyMVACCJFTGAKXHE-UHFFFAOYSA-N
XLogP1.25
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The IUPAC name of 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine (CID 56902601) is 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine.
What is the SMILES notation for 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The canonical SMILES for 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is Nc1nc2c(c(N3CCC(CCn4cccn4)CC3)n1)CCNCC2.
What is the InChIKey of 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
The InChIKey is MVACCJFTGAKXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7/c19-18-22-16-3-9-20-8-2-15(16)17(23-18)24-11-4-14(5-12-24)6-13-25-10-1-7-21-25/h1,7,10,14,20H,2-6,8-9,11-13H2,(H2,19,22,23).
What are the key properties of 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine?
4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine has a molecular weight of 341.46 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-pyrazol-1-ylethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine is sourced from PubChem (CID 56902601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).