5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide

C22H28N8O3S — CID 118733359

About 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide (PubChem CID 118733359) has the molecular formula C22H28N8O3S and a molecular weight of 484.59 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
• PubChem CID: 118733359
• Molecular Formula: C22H28N8O3S
• Molecular Weight: 484.59 g/mol
• Exact Mass: 484.20
• IUPAC Name: 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide
• SMILES: Cc1cc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)nc(C)c1-c1cnn(C)c1
• InChI: InChI=1S/C22H28N8O3S/c1-12-6-19(27-13(2)20(12)14-8-26-30(3)10-14)29-17-7-15(9-25-21(17)22(24)31)28-18-11-34(32,33)5-4-16(18)23/h6-10,16,18,28H,4-5,11,23H2,1-3H3,(H2,24,31)(H,27,29)/t16-,18+/m0/s1
• InChIKey: QUIDCZLIUAWQRV-FUHWJXTLSA-N
• XLogP: 1.26
• TPSA: 170.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.59
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

The IUPAC name of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide (CID 118733359) is 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide is Cc1cc(Nc2cc(N[C@@H]3CS(=O)(=O)CC[C@@H]3N)cnc2C(N)=O)nc(C)c1-c1cnn(C)c1.

What is the InChIKey of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

The InChIKey is QUIDCZLIUAWQRV-FUHWJXTLSA-N. The full InChI is InChI=1S/C22H28N8O3S/c1-12-6-19(27-13(2)20(12)14-8-26-30(3)10-14)29-17-7-15(9-25-21(17)22(24)31)28-18-11-34(32,33)5-4-16(18)23/h6-10,16,18,28H,4-5,11,23H2,1-3H3,(H2,24,31)(H,27,29)/t16-,18+/m0/s1.

What are the key properties of 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide?

5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide has a molecular weight of 484.59 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S,4S)-4-amino-1,1-dioxothian-3-yl]amino]-3-[[4,6-dimethyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 118733359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).