1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

C19H25N7 — CID 56883621

IUPAC1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
SMILESCn1ccnc1CN1CCc2ncnc(N3CCCC(C#N)C3)c2CC1
InChIInChI=1S/C19H25N7/c1-24-10-6-21-18(24)13-25-8-4-16-17(5-9-25)22-14-23-19(16)26-7-2-3-15(11-20)12-26/h6,10,14-15H,2-5,7-9,12-13H2,1H3
InChIKeyXPUCDIHZXZETJA-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.55
Rot. Bonds3

About 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile

1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile (PubChem CID 56883621) has the molecular formula C19H25N7 and a molecular weight of 351.46 g/mol. Its IUPAC name is 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
PubChem CID56883621
Molecular FormulaC19H25N7
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile
SMILESCn1ccnc1CN1CCc2ncnc(N3CCCC(C#N)C3)c2CC1
InChIInChI=1S/C19H25N7/c1-24-10-6-21-18(24)13-25-8-4-16-17(5-9-25)22-14-23-19(16)26-7-2-3-15(11-20)12-26/h6,10,14-15H,2-5,7-9,12-13H2,1H3
InChIKeyXPUCDIHZXZETJA-UHFFFAOYSA-N
XLogP1.55
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile (CID 56883621) is 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile is Cn1ccnc1CN1CCc2ncnc(N3CCCC(C#N)C3)c2CC1.
What is the InChIKey of 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
The InChIKey is XPUCDIHZXZETJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7/c1-24-10-6-21-18(24)13-25-8-4-16-17(5-9-25)22-14-23-19(16)26-7-2-3-15(11-20)12-26/h6,10,14-15H,2-5,7-9,12-13H2,1H3.
What are the key properties of 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile?
1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile has a molecular weight of 351.46 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(1-methylimidazol-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 56883621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).