6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

C38H46Cl2N8O3 — CID 71249773

IUPAC6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(c2cc(Cl)c(-c3cc4cnc(Nc5ccc(NC6CCCN(C)C6)cc5)nc4n(CCN4CCOCC4)c3=O)c(Cl)c2)CC1
InChIInChI=1S/C38H46Cl2N8O3/c1-25(49)47-12-9-26(10-13-47)27-21-33(39)35(34(40)22-27)32-20-28-23-41-38(44-36(28)48(37(32)50)15-14-46-16-18-51-19-17-46)43-30-7-5-29(6-8-30)42-31-4-3-11-45(2)24-31/h5-8,20-23,26,31,42H,3-4,9-19,24H2,1-2H3,(H,41,43,44)
InChIKeyQWSBTWVWSHXAKK-UHFFFAOYSA-N
MW733.75 g/mol
LogP6.07
Rot. Bonds9

About 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one

6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249773) has the molecular formula C38H46Cl2N8O3 and a molecular weight of 733.75 g/mol. Its IUPAC name is 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID71249773
Molecular FormulaC38H46Cl2N8O3
Molecular Weight733.75 g/mol
Exact Mass732.31
IUPAC Name6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CCC(c2cc(Cl)c(-c3cc4cnc(Nc5ccc(NC6CCCN(C)C6)cc5)nc4n(CCN4CCOCC4)c3=O)c(Cl)c2)CC1
InChIInChI=1S/C38H46Cl2N8O3/c1-25(49)47-12-9-26(10-13-47)27-21-33(39)35(34(40)22-27)32-20-28-23-41-38(44-36(28)48(37(32)50)15-14-46-16-18-51-19-17-46)43-30-7-5-29(6-8-30)42-31-4-3-11-45(2)24-31/h5-8,20-23,26,31,42H,3-4,9-19,24H2,1-2H3,(H,41,43,44)
InChIKeyQWSBTWVWSHXAKK-UHFFFAOYSA-N
XLogP6.07
TPSA107.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.75
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one (CID 71249773) is 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CCC(c2cc(Cl)c(-c3cc4cnc(Nc5ccc(NC6CCCN(C)C6)cc5)nc4n(CCN4CCOCC4)c3=O)c(Cl)c2)CC1.
What is the InChIKey of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QWSBTWVWSHXAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl2N8O3/c1-25(49)47-12-9-26(10-13-47)27-21-33(39)35(34(40)22-27)32-20-28-23-41-38(44-36(28)48(37(32)50)15-14-46-16-18-51-19-17-46)43-30-7-5-29(6-8-30)42-31-4-3-11-45(2)24-31/h5-8,20-23,26,31,42H,3-4,9-19,24H2,1-2H3,(H,41,43,44).
What are the key properties of 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one?
6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 733.75 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-acetylpiperidin-4-yl)-2,6-dichlorophenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).