6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane

C29H38ClN5OS — CID 170952295

About 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane

6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 170952295) has the molecular formula C29H38ClN5OS and a molecular weight of 540.18 g/mol. Its IUPAC name is 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

• Compound Name: 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane
• PubChem CID: 170952295
• Molecular Formula: C29H38ClN5OS
• Molecular Weight: 540.18 g/mol
• Exact Mass: 539.25
• IUPAC Name: 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane
• SMILES: CC.Cc1cc(SC2CC3(CCN(C)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(CC3CC3)c2n1
• InChI: InChI=1S/C27H32ClN5OS.C2H6/c1-17-11-20(35-21-13-27(14-21)7-9-32(2)10-8-27)5-6-23(17)30-26-29-15-19-12-22(28)25(34)33(24(19)31-26)16-18-3-4-18;1-2/h5-6,11-12,15,18,21H,3-4,7-10,13-14,16H2,1-2H3,(H,29,30,31);1-2H3
• InChIKey: XDUZDDBATNBNKX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.18
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane?

The IUPAC name of 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane (CID 170952295) is 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane.

What is the SMILES notation for 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane?

The canonical SMILES for 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane is CC.Cc1cc(SC2CC3(CCN(C)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(CC3CC3)c2n1.

What is the InChIKey of 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane?

The InChIKey is XDUZDDBATNBNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5OS.C2H6/c1-17-11-20(35-21-13-27(14-21)7-9-32(2)10-8-27)5-6-23(17)30-26-29-15-19-12-22(28)25(34)33(24(19)31-26)16-18-3-4-18;1-2/h5-6,11-12,15,18,21H,3-4,7-10,13-14,16H2,1-2H3,(H,29,30,31);1-2H3.

What are the key properties of 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane?

6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 540.18 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-(cyclopropylmethyl)-2-[2-methyl-4-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]anilino]pyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 170952295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).