4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide

C34H39ClN6O5S — CID 57463692

About 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide

4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide (PubChem CID 57463692) has the molecular formula C34H39ClN6O5S and a molecular weight of 679.24 g/mol. Its IUPAC name is 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide
• PubChem CID: 57463692
• Molecular Formula: C34H39ClN6O5S
• Molecular Weight: 679.24 g/mol
• Exact Mass: 678.24
• IUPAC Name: 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide
• SMILES: COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(N(C5CC5)S(=O)(=O)c5ccc(Cl)cc5)CC4)nc3n2)cc1CO
• InChI: InChI=1S/C34H39ClN6O5S/c1-22-21-46-18-17-40(22)33-29-10-11-30(23-3-12-31(45-2)24(19-23)20-42)36-32(29)37-34(38-33)39-15-13-27(14-16-39)41(26-6-7-26)47(43,44)28-8-4-25(35)5-9-28/h3-5,8-12,19,22,26-27,42H,6-7,13-18,20-21H2,1-2H3/t22-/m0/s1
• InChIKey: UNMQLSNTIPDMEH-QFIPXVFZSA-N
• XLogP: 4.89
• TPSA: 121.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.24
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide (CID 57463692) is 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide is COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCC(N(C5CC5)S(=O)(=O)c5ccc(Cl)cc5)CC4)nc3n2)cc1CO.

What is the InChIKey of 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide?

The InChIKey is UNMQLSNTIPDMEH-QFIPXVFZSA-N. The full InChI is InChI=1S/C34H39ClN6O5S/c1-22-21-46-18-17-40(22)33-29-10-11-30(23-3-12-31(45-2)24(19-23)20-42)36-32(29)37-34(38-33)39-15-13-27(14-16-39)41(26-6-7-26)47(43,44)28-8-4-25(35)5-9-28/h3-5,8-12,19,22,26-27,42H,6-7,13-18,20-21H2,1-2H3/t22-/m0/s1.

What are the key properties of 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide?

4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide has a molecular weight of 679.24 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-cyclopropyl-N-[1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 57463692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).