3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

C19H22N6 — CID 50957258

IUPAC3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCc1nc2c(c(N3CCc4c(cnc(C)c4C#N)C3)n1)CCNCC2
InChIInChI=1S/C19H22N6/c1-12-17(9-20)15-5-8-25(11-14(15)10-22-12)19-16-3-6-21-7-4-18(16)23-13(2)24-19/h10,21H,3-8,11H2,1-2H3
InChIKeyMRMSPFBZCBGTDU-UHFFFAOYSA-N
MW334.43 g/mol
LogP1.61
Rot. Bonds1

About 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 50957258) has the molecular formula C19H22N6 and a molecular weight of 334.43 g/mol. Its IUPAC name is 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID50957258
Molecular FormulaC19H22N6
Molecular Weight334.43 g/mol
Exact Mass334.19
IUPAC Name3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCc1nc2c(c(N3CCc4c(cnc(C)c4C#N)C3)n1)CCNCC2
InChIInChI=1S/C19H22N6/c1-12-17(9-20)15-5-8-25(11-14(15)10-22-12)19-16-3-6-21-7-4-18(16)23-13(2)24-19/h10,21H,3-8,11H2,1-2H3
InChIKeyMRMSPFBZCBGTDU-UHFFFAOYSA-N
XLogP1.61
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 50957258) is 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is Cc1nc2c(c(N3CCc4c(cnc(C)c4C#N)C3)n1)CCNCC2.
What is the InChIKey of 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is MRMSPFBZCBGTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6/c1-12-17(9-20)15-5-8-25(11-14(15)10-22-12)19-16-3-6-21-7-4-18(16)23-13(2)24-19/h10,21H,3-8,11H2,1-2H3.
What are the key properties of 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 334.43 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 50957258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).