2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine

C23H34N6O — CID 175966919

IUPAC2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine
SMILESCC1CNCCN1c1nc(OCCN(C)C)nc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H34N6O/c1-18-15-24-10-12-29(18)22-20-9-11-28(16-19-7-5-4-6-8-19)17-21(20)25-23(26-22)30-14-13-27(2)3/h4-8,18,24H,9-17H2,1-3H3
InChIKeyJACKRIMLRFBHCV-UHFFFAOYSA-N
MW410.57 g/mol
LogP1.77
Rot. Bonds7

About 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine

2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine (PubChem CID 175966919) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine
PubChem CID175966919
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine
SMILESCC1CNCCN1c1nc(OCCN(C)C)nc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H34N6O/c1-18-15-24-10-12-29(18)22-20-9-11-28(16-19-7-5-4-6-8-19)17-21(20)25-23(26-22)30-14-13-27(2)3/h4-8,18,24H,9-17H2,1-3H3
InChIKeyJACKRIMLRFBHCV-UHFFFAOYSA-N
XLogP1.77
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine (CID 175966919) is 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine is CC1CNCCN1c1nc(OCCN(C)C)nc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is JACKRIMLRFBHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-18-15-24-10-12-29(18)22-20-9-11-28(16-19-7-5-4-6-8-19)17-21(20)25-23(26-22)30-14-13-27(2)3/h4-8,18,24H,9-17H2,1-3H3.
What are the key properties of 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine?
2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 410.57 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-benzyl-4-(2-methylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 175966919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).