5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide

C27H29N5O5S2 — CID 146656923

About 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide

5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide (PubChem CID 146656923) has the molecular formula C27H29N5O5S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide
• PubChem CID: 146656923
• Molecular Formula: C27H29N5O5S2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.16
• IUPAC Name: 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide
• SMILES: NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2O)cc1Nc1csc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
• InChI: InChI=1S/C27H29N5O5S2/c28-27(35)24-19(9-15(12-29-24)30-18-3-1-2-4-20(18)33)31-16-10-22(38-13-16)17-14-39-26-21(34)11-23(37-25(17)26)32-5-7-36-8-6-32/h9-14,18,20,30-31,33H,1-8H2,(H2,28,35)/t18-,20+/m1/s1
• InChIKey: OPXMUUHHEFTHPI-QUCCMNQESA-N
• XLogP: 4.37
• TPSA: 142.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide?

The IUPAC name of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide (CID 146656923) is 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide?

The canonical SMILES for 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide is NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2O)cc1Nc1csc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1.

What is the InChIKey of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide?

The InChIKey is OPXMUUHHEFTHPI-QUCCMNQESA-N. The full InChI is InChI=1S/C27H29N5O5S2/c28-27(35)24-19(9-15(12-29-24)30-18-3-1-2-4-20(18)33)31-16-10-22(38-13-16)17-14-39-26-21(34)11-23(37-25(17)26)32-5-7-36-8-6-32/h9-14,18,20,30-31,33H,1-8H2,(H2,28,35)/t18-,20+/m1/s1.

What are the key properties of 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide?

5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,2S)-2-hydroxycyclohexyl]amino]-3-[[5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)thiophen-3-yl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 146656923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).