2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide

C22H31N5O2 — CID 70572185

IUPAC2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide
SMILESCOCCC1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIInChI=1S/C22H31N5O2/c1-26(21(28)13-23)16-18-4-3-5-19(12-18)20-14-24-22(25-15-20)27-9-6-17(7-10-27)8-11-29-2/h3-5,12,14-15,17H,6-11,13,16,23H2,1-2H3
InChIKeyWMQBRLUGLWBLCJ-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.31
Rot. Bonds8

About 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide

2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide (PubChem CID 70572185) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide
PubChem CID70572185
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide
SMILESCOCCC1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1
InChIInChI=1S/C22H31N5O2/c1-26(21(28)13-23)16-18-4-3-5-19(12-18)20-14-24-22(25-15-20)27-9-6-17(7-10-27)8-11-29-2/h3-5,12,14-15,17H,6-11,13,16,23H2,1-2H3
InChIKeyWMQBRLUGLWBLCJ-UHFFFAOYSA-N
XLogP2.31
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide (CID 70572185) is 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide is COCCC1CCN(c2ncc(-c3cccc(CN(C)C(=O)CN)c3)cn2)CC1.
What is the InChIKey of 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide?
The InChIKey is WMQBRLUGLWBLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-26(21(28)13-23)16-18-4-3-5-19(12-18)20-14-24-22(25-15-20)27-9-6-17(7-10-27)8-11-29-2/h3-5,12,14-15,17H,6-11,13,16,23H2,1-2H3.
What are the key properties of 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide?
2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide has a molecular weight of 397.52 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[3-[2-[4-(2-methoxyethyl)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 70572185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).