3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid

C31H39N5O4S — CID 118944445

About 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid

3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid (PubChem CID 118944445) has the molecular formula C31H39N5O4S and a molecular weight of 577.75 g/mol. Its IUPAC name is 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid
• PubChem CID: 118944445
• Molecular Formula: C31H39N5O4S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid
• SMILES: CCCN1CC[C@@H](NC(=O)C2CCC(C#Cc3nccc(-n4ccc5c(OCCCS(=O)O)cccc54)n3)CC2)C1
• InChI: InChI=1S/C31H39N5O4S/c1-2-17-35-18-14-25(22-35)33-31(37)24-10-7-23(8-11-24)9-12-29-32-16-13-30(34-29)36-19-15-26-27(36)5-3-6-28(26)40-20-4-21-41(38)39/h3,5-6,13,15-16,19,23-25H,2,4,7-8,10-11,14,17-18,20-22H2,1H3,(H,33,37)(H,38,39)/t23?,24?,25-/m1/s1
• InChIKey: SBQRQCBTAJMUHG-DDJHWDJXSA-N
• XLogP: 4.17
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid?

The IUPAC name of 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid (CID 118944445) is 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid.

What is the SMILES notation for 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid?

The canonical SMILES for 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid is CCCN1CC[C@@H](NC(=O)C2CCC(C#Cc3nccc(-n4ccc5c(OCCCS(=O)O)cccc54)n3)CC2)C1.

What is the InChIKey of 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid?

The InChIKey is SBQRQCBTAJMUHG-DDJHWDJXSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-2-17-35-18-14-25(22-35)33-31(37)24-10-7-23(8-11-24)9-12-29-32-16-13-30(34-29)36-19-15-26-27(36)5-3-6-28(26)40-20-4-21-41(38)39/h3,5-6,13,15-16,19,23-25H,2,4,7-8,10-11,14,17-18,20-22H2,1H3,(H,33,37)(H,38,39)/t23?,24?,25-/m1/s1.

What are the key properties of 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid?

3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid has a molecular weight of 577.75 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[2-[4-[[(3R)-1-propylpyrrolidin-3-yl]carbamoyl]cyclohexyl]ethynyl]pyrimidin-4-yl]indol-4-yl]oxypropane-1-sulfinic acid is sourced from PubChem (CID 118944445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).