[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C22H26Cl2N8O — CID 5328152

IUPAC[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1
InChIInChI=1S/C22H26Cl2N8O/c1-31-8-10-32(11-9-31)7-3-6-26-22-27-13-14-12-15(18-16(23)4-2-5-17(18)24)20(29-21(25)33)28-19(14)30-22/h2,4-5,12-13H,3,6-11H2,1H3,(H4,25,26,27,28,29,30,33)
InChIKeyTWSKIHWXLLKVLC-UHFFFAOYSA-N
MW489.41 g/mol
LogP3.54
Rot. Bonds7

About [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328152) has the molecular formula C22H26Cl2N8O and a molecular weight of 489.41 g/mol. Its IUPAC name is [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5328152
Molecular FormulaC22H26Cl2N8O
Molecular Weight489.41 g/mol
Exact Mass488.16
IUPAC Name[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1
InChIInChI=1S/C22H26Cl2N8O/c1-31-8-10-32(11-9-31)7-3-6-26-22-27-13-14-12-15(18-16(23)4-2-5-17(18)24)20(29-21(25)33)28-19(14)30-22/h2,4-5,12-13H,3,6-11H2,1H3,(H4,25,26,27,28,29,30,33)
InChIKeyTWSKIHWXLLKVLC-UHFFFAOYSA-N
XLogP3.54
TPSA112.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328152) is [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1.
What is the InChIKey of [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is TWSKIHWXLLKVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N8O/c1-31-8-10-32(11-9-31)7-3-6-26-22-27-13-14-12-15(18-16(23)4-2-5-17(18)24)20(29-21(25)33)28-19(14)30-22/h2,4-5,12-13H,3,6-11H2,1H3,(H4,25,26,27,28,29,30,33).
What are the key properties of [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
[6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 489.41 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,6-dichlorophenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).