6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine

C24H28N6 — CID 137401508

IUPAC6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1cc(C)ncn1)N1CCCCN(C)c2ccc(-c3cccc(C)c3)nc21
InChIInChI=1S/C24H28N6/c1-17-8-7-9-20(14-17)21-10-11-22-24(28-21)30(13-6-5-12-29(22)4)19(3)27-23-15-18(2)25-16-26-23/h7-11,14-16H,3,5-6,12-13H2,1-2,4H3,(H,25,26,27)
InChIKeyLXLXQPXPZIWXDG-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.78
Rot. Bonds4

About 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine

6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine (PubChem CID 137401508) has the molecular formula C24H28N6 and a molecular weight of 400.53 g/mol. Its IUPAC name is 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine
PubChem CID137401508
Molecular FormulaC24H28N6
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine
SMILESC=C(Nc1cc(C)ncn1)N1CCCCN(C)c2ccc(-c3cccc(C)c3)nc21
InChIInChI=1S/C24H28N6/c1-17-8-7-9-20(14-17)21-10-11-22-24(28-21)30(13-6-5-12-29(22)4)19(3)27-23-15-18(2)25-16-26-23/h7-11,14-16H,3,5-6,12-13H2,1-2,4H3,(H,25,26,27)
InChIKeyLXLXQPXPZIWXDG-UHFFFAOYSA-N
XLogP4.78
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine?
The IUPAC name of 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine (CID 137401508) is 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine is C=C(Nc1cc(C)ncn1)N1CCCCN(C)c2ccc(-c3cccc(C)c3)nc21.
What is the InChIKey of 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine?
The InChIKey is LXLXQPXPZIWXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6/c1-17-8-7-9-20(14-17)21-10-11-22-24(28-21)30(13-6-5-12-29(22)4)19(3)27-23-15-18(2)25-16-26-23/h7-11,14-16H,3,5-6,12-13H2,1-2,4H3,(H,25,26,27).
What are the key properties of 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine?
6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine has a molecular weight of 400.53 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[5-methyl-2-(3-methylphenyl)-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocin-10-yl]ethenyl]pyrimidin-4-amine is sourced from PubChem (CID 137401508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).