[1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C29H36N10O2S — CID 142821048

About [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 142821048) has the molecular formula C29H36N10O2S and a molecular weight of 588.74 g/mol. Its IUPAC name is [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
• PubChem CID: 142821048
• Molecular Formula: C29H36N10O2S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.27
• IUPAC Name: [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
• SMILES: C=S(C)(=O)NC1(C(=O)N2CCC(n3c(-c4ccccn4)nc4cccnc43)CC2)CCN(Cc2cnc(N)nc2)CC1
• InChI: InChI=1S/C29H36N10O2S/c1-42(2,41)36-29(10-16-37(17-11-29)20-21-18-33-28(30)34-19-21)27(40)38-14-8-22(9-15-38)39-25-24(7-5-13-32-25)35-26(39)23-6-3-4-12-31-23/h3-7,12-13,18-19,22H,1,8-11,14-17,20H2,2H3,(H,36,41)(H2,30,33,34)
• InChIKey: LFSLILFPANEFDU-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 148.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The IUPAC name of [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 142821048) is [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is C=S(C)(=O)NC1(C(=O)N2CCC(n3c(-c4ccccn4)nc4cccnc43)CC2)CCN(Cc2cnc(N)nc2)CC1.

What is the InChIKey of [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The InChIKey is LFSLILFPANEFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N10O2S/c1-42(2,41)36-29(10-16-37(17-11-29)20-21-18-33-28(30)34-19-21)27(40)38-14-8-22(9-15-38)39-25-24(7-5-13-32-25)35-26(39)23-6-3-4-12-31-23/h3-7,12-13,18-19,22H,1,8-11,14-17,20H2,2H3,(H,36,41)(H2,30,33,34).

What are the key properties of [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

[1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 588.74 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-aminopyrimidin-5-yl)methyl]-4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 142821048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).