N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C24H29N7O3 — CID 22002292

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(CNc2ncc(CN3CCN(C)CC3)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C24H29N7O3/c1-29-8-10-30(11-9-29)16-18-15-26-24(25-14-17-6-7-19(32-2)21(13-17)33-3)31-23(18)27-22(28-31)20-5-4-12-34-20/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,25,26)
InChIKeyRYSSVIICKUNNNK-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.76
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 22002292) has the molecular formula C24H29N7O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID22002292
Molecular FormulaC24H29N7O3
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCOc1ccc(CNc2ncc(CN3CCN(C)CC3)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C24H29N7O3/c1-29-8-10-30(11-9-29)16-18-15-26-24(25-14-17-6-7-19(32-2)21(13-17)33-3)31-23(18)27-22(28-31)20-5-4-12-34-20/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,25,26)
InChIKeyRYSSVIICKUNNNK-UHFFFAOYSA-N
XLogP2.76
TPSA93.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 22002292) is N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1ccc(CNc2ncc(CN3CCN(C)CC3)c3nc(-c4ccco4)nn23)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is RYSSVIICKUNNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O3/c1-29-8-10-30(11-9-29)16-18-15-26-24(25-14-17-6-7-19(32-2)21(13-17)33-3)31-23(18)27-22(28-31)20-5-4-12-34-20/h4-7,12-13,15H,8-11,14,16H2,1-3H3,(H,25,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 463.54 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 22002292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).