N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide

C22H26ClN7O3 — CID 164519567

IUPACN-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide
SMILESCN1CCN(c2cc(NCC(=O)Nc3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)CC1
InChIInChI=1S/C22H26ClN7O3/c1-27-7-9-30(10-8-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-5-14(23)11-15/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,26)(H,25,31)
InChIKeyDXKJOSHRPVETSH-UHFFFAOYSA-N
MW471.95 g/mol
LogP1.09
Rot. Bonds5

About N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide

N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide (PubChem CID 164519567) has the molecular formula C22H26ClN7O3 and a molecular weight of 471.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide
PubChem CID164519567
Molecular FormulaC22H26ClN7O3
Molecular Weight471.95 g/mol
Exact Mass471.18
IUPAC NameN-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide
SMILESCN1CCN(c2cc(NCC(=O)Nc3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)CC1
InChIInChI=1S/C22H26ClN7O3/c1-27-7-9-30(10-8-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-5-14(23)11-15/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,26)(H,25,31)
InChIKeyDXKJOSHRPVETSH-UHFFFAOYSA-N
XLogP1.09
TPSA104.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide (CID 164519567) is N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide is CN1CCN(c2cc(NCC(=O)Nc3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide?
The InChIKey is DXKJOSHRPVETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN7O3/c1-27-7-9-30(10-8-27)17-12-16(19-20(26-17)28(2)22(33)29(3)21(19)32)24-13-18(31)25-15-6-4-5-14(23)11-15/h4-6,11-12H,7-10,13H2,1-3H3,(H,24,26)(H,25,31).
What are the key properties of N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide?
N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide has a molecular weight of 471.95 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[1,3-dimethyl-7-(4-methylpiperazin-1-yl)-2,4-dioxopyrido[2,3-d]pyrimidin-5-yl]amino]acetamide is sourced from PubChem (CID 164519567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).