8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

C32H33N7O — CID 89474107

IUPAC8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cccnc3C)cn2)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H33N7O/c1-4-39-30-25(18-28(31(39)40)29-12-9-24(19-34-29)27-6-5-15-33-21(27)2)20-35-32(37-30)36-26-10-7-22(8-11-26)23-13-16-38(3)17-14-23/h5-12,15,18-20,23H,4,13-14,16-17H2,1-3H3,(H,35,36,37)
InChIKeyQGMMUJMCGAZMST-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.80
Rot. Bonds6

About 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474107) has the molecular formula C32H33N7O and a molecular weight of 531.66 g/mol. Its IUPAC name is 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID89474107
Molecular FormulaC32H33N7O
Molecular Weight531.66 g/mol
Exact Mass531.27
IUPAC Name8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cccnc3C)cn2)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H33N7O/c1-4-39-30-25(18-28(31(39)40)29-12-9-24(19-34-29)27-6-5-15-33-21(27)2)20-35-32(37-30)36-26-10-7-22(8-11-26)23-13-16-38(3)17-14-23/h5-12,15,18-20,23H,4,13-14,16-17H2,1-3H3,(H,35,36,37)
InChIKeyQGMMUJMCGAZMST-UHFFFAOYSA-N
XLogP5.80
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one (CID 89474107) is 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cccnc3C)cn2)cc2cnc(Nc3ccc(C4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QGMMUJMCGAZMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O/c1-4-39-30-25(18-28(31(39)40)29-12-9-24(19-34-29)27-6-5-15-33-21(27)2)20-35-32(37-30)36-26-10-7-22(8-11-26)23-13-16-38(3)17-14-23/h5-12,15,18-20,23H,4,13-14,16-17H2,1-3H3,(H,35,36,37).
What are the key properties of 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 531.66 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[4-(1-methylpiperidin-4-yl)anilino]-6-[5-(2-methyl-3-pyridinyl)-2-pyridinyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).