2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol

C23H35N7O — CID 138501723

IUPAC2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol
SMILESCN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N(C)CCO)n2)CC1
InChIInChI=1S/C23H35N7O/c1-27-10-12-30(13-11-27)21-16-19(25-23(26-21)28(2)14-15-31)17-29(3)20-8-4-6-18-7-5-9-24-22(18)20/h5,7,9,16,20,31H,4,6,8,10-15,17H2,1-3H3
InChIKeyCXVNZPRJJUBDNI-UHFFFAOYSA-N
MW425.58 g/mol
LogP1.56
Rot. Bonds7

About 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol

2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol (PubChem CID 138501723) has the molecular formula C23H35N7O and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol
PubChem CID138501723
Molecular FormulaC23H35N7O
Molecular Weight425.58 g/mol
Exact Mass425.29
IUPAC Name2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol
SMILESCN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N(C)CCO)n2)CC1
InChIInChI=1S/C23H35N7O/c1-27-10-12-30(13-11-27)21-16-19(25-23(26-21)28(2)14-15-31)17-29(3)20-8-4-6-18-7-5-9-24-22(18)20/h5,7,9,16,20,31H,4,6,8,10-15,17H2,1-3H3
InChIKeyCXVNZPRJJUBDNI-UHFFFAOYSA-N
XLogP1.56
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol (CID 138501723) is 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol is CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)nc(N(C)CCO)n2)CC1.
What is the InChIKey of 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol?
The InChIKey is CXVNZPRJJUBDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7O/c1-27-10-12-30(13-11-27)21-16-19(25-23(26-21)28(2)14-15-31)17-29(3)20-8-4-6-18-7-5-9-24-22(18)20/h5,7,9,16,20,31H,4,6,8,10-15,17H2,1-3H3.
What are the key properties of 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol?
2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol has a molecular weight of 425.58 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(4-methylpiperazin-1-yl)-6-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 138501723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).