1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

C28H33N7O4 — CID 58640944

IUPAC1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCOc1cc(OC)cc(-c2cc3cnc(Nc4ccc(OCCN)cc4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H33N7O4/c1-28(2,3)35-27(36)34-25-23(17-12-21(37-4)15-22(13-17)38-5)14-18-16-30-26(33-24(18)32-25)31-19-6-8-20(9-7-19)39-11-10-29/h6-9,12-16H,10-11,29H2,1-5H3,(H3,30,31,32,33,34,35,36)
InChIKeyMUZYQBZWKGICEA-UHFFFAOYSA-N
MW531.62 g/mol
LogP4.71
Rot. Bonds9

About 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea

1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (PubChem CID 58640944) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
PubChem CID58640944
Molecular FormulaC28H33N7O4
Molecular Weight531.62 g/mol
Exact Mass531.26
IUPAC Name1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea
SMILESCOc1cc(OC)cc(-c2cc3cnc(Nc4ccc(OCCN)cc4)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H33N7O4/c1-28(2,3)35-27(36)34-25-23(17-12-21(37-4)15-22(13-17)38-5)14-18-16-30-26(33-24(18)32-25)31-19-6-8-20(9-7-19)39-11-10-29/h6-9,12-16H,10-11,29H2,1-5H3,(H3,30,31,32,33,34,35,36)
InChIKeyMUZYQBZWKGICEA-UHFFFAOYSA-N
XLogP4.71
TPSA145.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The IUPAC name of 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea (CID 58640944) is 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The canonical SMILES for 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is COc1cc(OC)cc(-c2cc3cnc(Nc4ccc(OCCN)cc4)nc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
The InChIKey is MUZYQBZWKGICEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-28(2,3)35-27(36)34-25-23(17-12-21(37-4)15-22(13-17)38-5)14-18-16-30-26(33-24(18)32-25)31-19-6-8-20(9-7-19)39-11-10-29/h6-9,12-16H,10-11,29H2,1-5H3,(H3,30,31,32,33,34,35,36).
What are the key properties of 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea?
1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea has a molecular weight of 531.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-aminoethoxy)anilino]-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]-3-tert-butylurea is sourced from PubChem (CID 58640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).