2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide

C23H31N7O3 — CID 70572864

IUPAC2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide
SMILESCN(Cc1cccc(-c2cnc(N3CCN(C(=O)N4CCOCC4)CC3)nc2)c1)C(=O)CN
InChIInChI=1S/C23H31N7O3/c1-27(21(31)14-24)17-18-3-2-4-19(13-18)20-15-25-22(26-16-20)28-5-7-29(8-6-28)23(32)30-9-11-33-12-10-30/h2-4,13,15-16H,5-12,14,17,24H2,1H3
InChIKeyLLOLIMJKWUNXCH-UHFFFAOYSA-N
MW453.55 g/mol
LogP0.63
Rot. Bonds5

About 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide

2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide (PubChem CID 70572864) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide
PubChem CID70572864
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide
SMILESCN(Cc1cccc(-c2cnc(N3CCN(C(=O)N4CCOCC4)CC3)nc2)c1)C(=O)CN
InChIInChI=1S/C23H31N7O3/c1-27(21(31)14-24)17-18-3-2-4-19(13-18)20-15-25-22(26-16-20)28-5-7-29(8-6-28)23(32)30-9-11-33-12-10-30/h2-4,13,15-16H,5-12,14,17,24H2,1H3
InChIKeyLLOLIMJKWUNXCH-UHFFFAOYSA-N
XLogP0.63
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide (CID 70572864) is 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide is CN(Cc1cccc(-c2cnc(N3CCN(C(=O)N4CCOCC4)CC3)nc2)c1)C(=O)CN.
What is the InChIKey of 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide?
The InChIKey is LLOLIMJKWUNXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-27(21(31)14-24)17-18-3-2-4-19(13-18)20-15-25-22(26-16-20)28-5-7-29(8-6-28)23(32)30-9-11-33-12-10-30/h2-4,13,15-16H,5-12,14,17,24H2,1H3.
What are the key properties of 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide?
2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide has a molecular weight of 453.55 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-N-[[3-[2-[4-(morpholine-4-carbonyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 70572864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).