4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C19H27N7 — CID 95869656

IUPAC4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CCN(C)[C@H](C)C3)n1)CCN(c1ncccn1)CC2
InChIInChI=1S/C19H27N7/c1-14-13-26(12-11-24(14)3)18-16-5-9-25(19-20-7-4-8-21-19)10-6-17(16)22-15(2)23-18/h4,7-8,14H,5-6,9-13H2,1-3H3/t14-/m1/s1
InChIKeyWGCADJAYLQUWDD-CQSZACIVSA-N
MW353.47 g/mol
LogP1.32
Rot. Bonds2

About 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 95869656) has the molecular formula C19H27N7 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID95869656
Molecular FormulaC19H27N7
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CCN(C)[C@H](C)C3)n1)CCN(c1ncccn1)CC2
InChIInChI=1S/C19H27N7/c1-14-13-26(12-11-24(14)3)18-16-5-9-25(19-20-7-4-8-21-19)10-6-17(16)22-15(2)23-18/h4,7-8,14H,5-6,9-13H2,1-3H3/t14-/m1/s1
InChIKeyWGCADJAYLQUWDD-CQSZACIVSA-N
XLogP1.32
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine with MolForge

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Launch Full Analysis

Related Compounds

4-(3-chloro-2-pyridinyl)-1,2-dimethylpiperazine
CID 71195511
2-(3,4-dimethylpiperazin-1-yl)-4-methylpyrimidine
CID 123999488
2-[4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 155798318
4-(3,4-dimethylpiperazin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81223033
[6-[(3R)-3,4-dimethylpiperazin-1-yl]-5-fluoro-2-methylpyrimidin-4-yl]hydrazine
CID 66936099
7-methyl-6-[4-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]purine
CID 155798866
[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]methanamine
CID 63605164
4-chloro-6-(3,4-dimethylpiperazin-1-yl)-2-methylpyrimidine-5-carbaldehyde
CID 80732766
2-(3,4-dimethylpiperazin-1-yl)pyrimidin-5-amine
CID 63609084
N,N-dimethyl-4-[4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyrimidin-2-amine
CID 133461061
3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide
CID 50976523
2-methyl-4-(3-methylpiperidin-1-yl)-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine
CID 112875578

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 95869656) is 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1nc2c(c(N3CCN(C)[C@H](C)C3)n1)CCN(c1ncccn1)CC2.
What is the InChIKey of 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is WGCADJAYLQUWDD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N7/c1-14-13-26(12-11-24(14)3)18-16-5-9-25(19-20-7-4-8-21-19)10-6-17(16)22-15(2)23-18/h4,7-8,14H,5-6,9-13H2,1-3H3/t14-/m1/s1.
What are the key properties of 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 353.47 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3,4-dimethylpiperazin-1-yl]-2-methyl-7-pyrimidin-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 95869656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).