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

C27H36Cl2N8O — CID 5328151

IUPAC1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIInChI=1S/C27H36Cl2N8O/c1-27(2,3)35-26(38)34-24-19(22-20(28)8-7-9-21(22)29)16-18-17-31-25(33-23(18)32-24)30-10-5-6-11-37-14-12-36(4)13-15-37/h7-9,16-17H,5-6,10-15H2,1-4H3,(H3,30,31,32,33,34,35,38)
InChIKeyBUUXCZKMEAGSSK-UHFFFAOYSA-N
MW559.55 g/mol
LogP5.36
Rot. Bonds8

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

1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5328151) has the molecular formula C27H36Cl2N8O and a molecular weight of 559.55 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5328151
Molecular FormulaC27H36Cl2N8O
Molecular Weight559.55 g/mol
Exact Mass558.24
IUPAC Name1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1
InChIInChI=1S/C27H36Cl2N8O/c1-27(2,3)35-26(38)34-24-19(22-20(28)8-7-9-21(22)29)16-18-17-31-25(33-23(18)32-24)30-10-5-6-11-37-14-12-36(4)13-15-37/h7-9,16-17H,5-6,10-15H2,1-4H3,(H3,30,31,32,33,34,35,38)
InChIKeyBUUXCZKMEAGSSK-UHFFFAOYSA-N
XLogP5.36
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 55.36
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 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5328151) is 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is CN1CCN(CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(=O)NC(C)(C)C)nc3n2)CC1.
What is the InChIKey of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is BUUXCZKMEAGSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N8O/c1-27(2,3)35-26(38)34-24-19(22-20(28)8-7-9-21(22)29)16-18-17-31-25(33-23(18)32-24)30-10-5-6-11-37-14-12-36(4)13-15-37/h7-9,16-17H,5-6,10-15H2,1-4H3,(H3,30,31,32,33,34,35,38).
What are the key properties of 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 559.55 g/mol, XLogP of 5.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(2,6-dichlorophenyl)-2-[4-(4-methylpiperazin-1-yl)butylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5328151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).