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

C23H30N6O3 — CID 164788075

IUPAC1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NC(C)C)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H30N6O3/c1-13(2)25-21-24-12-15-10-18(14-8-16(31-6)11-17(9-14)32-7)20(26-19(15)27-21)28-22(30)29-23(3,4)5/h8-13H,1-7H3,(H3,24,25,26,27,28,29,30)
InChIKeyPPBBAHRHONWOJS-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.45
Rot. Bonds6

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

1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea (PubChem CID 164788075) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
PubChem CID164788075
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea
SMILESCOc1cc(OC)cc(-c2cc3cnc(NC(C)C)nc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C23H30N6O3/c1-13(2)25-21-24-12-15-10-18(14-8-16(31-6)11-17(9-14)32-7)20(26-19(15)27-21)28-22(30)29-23(3,4)5/h8-13H,1-7H3,(H3,24,25,26,27,28,29,30)
InChIKeyPPBBAHRHONWOJS-UHFFFAOYSA-N
XLogP4.45
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The IUPAC name of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea (CID 164788075) is 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea is COc1cc(OC)cc(-c2cc3cnc(NC(C)C)nc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
The InChIKey is PPBBAHRHONWOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-13(2)25-21-24-12-15-10-18(14-8-16(31-6)11-17(9-14)32-7)20(26-19(15)27-21)28-22(30)29-23(3,4)5/h8-13H,1-7H3,(H3,24,25,26,27,28,29,30).
What are the key properties of 1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea?
1-tert-butyl-3-[6-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea has a molecular weight of 438.53 g/mol, XLogP of 4.45, 6 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-(3,5-dimethoxyphenyl)-2-(propan-2-ylamino)pyrido[2,3-d]pyrimidin-7-yl]urea is sourced from PubChem (CID 164788075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).