1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

C28H40N8O3 — CID 5330167

IUPAC1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H40N8O3/c1-28(2,3)34-27(37)33-25-23(19-14-21(38-5)17-22(15-19)39-6)16-20-18-30-26(32-24(20)31-25)29-8-7-9-36-12-10-35(4)11-13-36/h14-18H,7-13H2,1-6H3,(H3,29,30,31,32,33,34,37)
InChIKeyVYWXBPWMVHMUQW-UHFFFAOYSA-N
MW536.68 g/mol
LogP3.68
Rot. Bonds9

About 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea

1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 5330167) has the molecular formula C28H40N8O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID5330167
Molecular FormulaC28H40N8O3
Molecular Weight536.68 g/mol
Exact Mass536.32
IUPAC Name1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H40N8O3/c1-28(2,3)34-27(37)33-25-23(19-14-21(38-5)17-22(15-19)39-6)16-20-18-30-26(32-24(20)31-25)29-8-7-9-36-12-10-35(4)11-13-36/h14-18H,7-13H2,1-6H3,(H3,29,30,31,32,33,34,37)
InChIKeyVYWXBPWMVHMUQW-UHFFFAOYSA-N
XLogP3.68
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea (CID 5330167) is 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)nc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is VYWXBPWMVHMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O3/c1-28(2,3)34-27(37)33-25-23(19-14-21(38-5)17-22(15-19)39-6)16-20-18-30-26(32-24(20)31-25)29-8-7-9-36-12-10-35(4)11-13-36/h14-18H,7-13H2,1-6H3,(H3,29,30,31,32,33,34,37).
What are the key properties of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 536.68 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 5330167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).