(R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide

C₂₂H₃₁ClN₄OS — CID 118204509

About (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 118204509) has the molecular formula C₂₂H₃₁ClN₄OS and a molecular weight of 435.04 g/mol. Its IUPAC name is (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 118204509
• Molecular Formula: C₂₂H₃₁ClN₄OS
• Molecular Weight: 435.04 g/mol
• Exact Mass: 434.19
• IUPAC Name: (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1ccc(Nc2ncc([C@H](N[S@](=O)C(C)(C)C)C3CCCCC3)cc2Cl)cn1
• InChI: InChI=1S/C22H31ClN4OS/c1-15-10-11-18(14-24-15)26-21-19(23)12-17(13-25-21)20(16-8-6-5-7-9-16)27-29(28)22(2,3)4/h10-14,16,20,27H,5-9H2,1-4H3,(H,25,26)/t20-,29-/m1/s1
• InChIKey: QZVDSXQTRYAQJK-ACSYHNTCSA-N
• XLogP: 5.86
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.04
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide (CID 118204509) is (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide is Cc1ccc(Nc2ncc([C@H](N[S@](=O)C(C)(C)C)C3CCCCC3)cc2Cl)cn1.

What is the InChIKey of (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is QZVDSXQTRYAQJK-ACSYHNTCSA-N. The full InChI is InChI=1S/C22H31ClN4OS/c1-15-10-11-18(14-24-15)26-21-19(23)12-17(13-25-21)20(16-8-6-5-7-9-16)27-29(28)22(2,3)4/h10-14,16,20,27H,5-9H2,1-4H3,(H,25,26)/t20-,29-/m1/s1.

What are the key properties of (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 435.04 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(R)-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]-3-pyridinyl]-cyclohexylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118204509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118204509 — identifiers, structure, computed properties (public domain)

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