6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one

C30H38ClN5O3S — CID 171598714

About 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one

6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 171598714) has the molecular formula C30H38ClN5O3S and a molecular weight of 584.19 g/mol. Its IUPAC name is 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171598714
• Molecular Formula: C30H38ClN5O3S
• Molecular Weight: 584.19 g/mol
• Exact Mass: 583.24
• IUPAC Name: 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C(C)C3CC3)c2n1
• InChI: InChI=1S/C30H38ClN5O3S/c1-18(2)35-11-9-30(10-12-35)15-24(16-30)40(38,39)23-7-8-26(19(3)13-23)33-29-32-17-22-14-25(31)28(37)36(27(22)34-29)20(4)21-5-6-21/h7-8,13-14,17-18,20-21,24H,5-6,9-12,15-16H2,1-4H3,(H,32,33,34)
• InChIKey: GBKWJTWQWMTYBG-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.19
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 171598714) is 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(S(=O)(=O)C2CC3(CCN(C(C)C)CC3)C2)ccc1Nc1ncc2cc(Cl)c(=O)n(C(C)C3CC3)c2n1.

What is the InChIKey of 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GBKWJTWQWMTYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O3S/c1-18(2)35-11-9-30(10-12-35)15-24(16-30)40(38,39)23-7-8-26(19(3)13-23)33-29-32-17-22-14-25(31)28(37)36(27(22)34-29)20(4)21-5-6-21/h7-8,13-14,17-18,20-21,24H,5-6,9-12,15-16H2,1-4H3,(H,32,33,34).

What are the key properties of 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one?

6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 584.19 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-8-(1-cyclopropylethyl)-2-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfonyl]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171598714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).