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

C36H47N9O2S — CID 90213071

IUPAC2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cn5)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1
InChIInChI=1S/C36H47N9O2S/c1-42-17-6-7-29(24-42)39-27-10-12-28(13-11-27)40-36-38-23-26-21-31(32-14-9-25(22-37-32)33-8-4-5-18-43(33)2)35(46)45(34(26)41-36)30-15-19-44(20-16-30)48(3)47/h9-14,21-23,29-30,33,39H,4-8,15-20,24H2,1-3H3,(H,38,40,41)
InChIKeyJDGNIXHJJGOVQV-UHFFFAOYSA-N
MW669.90 g/mol
LogP5.19
Rot. Bonds8

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

2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90213071) has the molecular formula C36H47N9O2S and a molecular weight of 669.90 g/mol. Its IUPAC name is 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90213071
Molecular FormulaC36H47N9O2S
Molecular Weight669.90 g/mol
Exact Mass669.36
IUPAC Name2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cn5)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1
InChIInChI=1S/C36H47N9O2S/c1-42-17-6-7-29(24-42)39-27-10-12-28(13-11-27)40-36-38-23-26-21-31(32-14-9-25(22-37-32)33-8-4-5-18-43(33)2)35(46)45(34(26)41-36)30-15-19-44(20-16-30)48(3)47/h9-14,21-23,29-30,33,39H,4-8,15-20,24H2,1-3H3,(H,38,40,41)
InChIKeyJDGNIXHJJGOVQV-UHFFFAOYSA-N
XLogP5.19
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.90
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 90213071) is 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is CN1CCCC(Nc2ccc(Nc3ncc4cc(-c5ccc(C6CCCCN6C)cn5)c(=O)n(C5CCN(S(C)=O)CC5)c4n3)cc2)C1.
What is the InChIKey of 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is JDGNIXHJJGOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N9O2S/c1-42-17-6-7-29(24-42)39-27-10-12-28(13-11-27)40-36-38-23-26-21-31(32-14-9-25(22-37-32)33-8-4-5-18-43(33)2)35(46)45(34(26)41-36)30-15-19-44(20-16-30)48(3)47/h9-14,21-23,29-30,33,39H,4-8,15-20,24H2,1-3H3,(H,38,40,41).
What are the key properties of 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?
2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 669.90 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90213071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).