(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone

C19H26N6O — CID 56899526

IUPAC(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCc1nc2c(c(N3CCCCC3)n1)CCN(C(=O)c1cnn(C)c1)CC2
InChIInChI=1S/C19H26N6O/c1-14-21-17-7-11-25(19(26)15-12-20-23(2)13-15)10-6-16(17)18(22-14)24-8-4-3-5-9-24/h12-13H,3-11H2,1-2H3
InChIKeyFYBPXAUGUODYIH-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.75
Rot. Bonds2

About (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone

(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 56899526) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone
PubChem CID56899526
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCc1nc2c(c(N3CCCCC3)n1)CCN(C(=O)c1cnn(C)c1)CC2
InChIInChI=1S/C19H26N6O/c1-14-21-17-7-11-25(19(26)15-12-20-23(2)13-15)10-6-16(17)18(22-14)24-8-4-3-5-9-24/h12-13H,3-11H2,1-2H3
InChIKeyFYBPXAUGUODYIH-UHFFFAOYSA-N
XLogP1.75
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone (CID 56899526) is (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone is Cc1nc2c(c(N3CCCCC3)n1)CCN(C(=O)c1cnn(C)c1)CC2.
What is the InChIKey of (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is FYBPXAUGUODYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O/c1-14-21-17-7-11-25(19(26)15-12-20-23(2)13-15)10-6-16(17)18(22-14)24-8-4-3-5-9-24/h12-13H,3-11H2,1-2H3.
What are the key properties of (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone?
(2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 354.46 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-piperidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 56899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).