N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide

C25H31N7O2S — CID 56941430

About N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide

N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide (PubChem CID 56941430) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 56941430
• Molecular Formula: C25H31N7O2S
• Molecular Weight: 493.64 g/mol
• Exact Mass: 493.23
• IUPAC Name: N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCC[C@@H](Nc2cc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1
• InChI: InChI=1S/C25H31N7O2S/c1-2-23(33)28-19-6-3-5-18(15-19)27-21-13-17(16-32-9-11-34-12-10-32)14-22(30-21)31-25-29-20-7-4-8-26-24(20)35-25/h2,4,7-8,13-14,18-19H,1,3,5-6,9-12,15-16H2,(H,28,33)(H2,27,29,30,31)/t18-,19-/m1/s1
• InChIKey: FWXCJIUSBYCTBD-RTBURBONSA-N
• XLogP: 3.69
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide (CID 56941430) is N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCC[C@@H](Nc2cc(CN3CCOCC3)cc(Nc3nc4cccnc4s3)n2)C1.

What is the InChIKey of N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is FWXCJIUSBYCTBD-RTBURBONSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-2-23(33)28-19-6-3-5-18(15-19)27-21-13-17(16-32-9-11-34-12-10-32)14-22(30-21)31-25-29-20-7-4-8-26-24(20)35-25/h2,4,7-8,13-14,18-19H,1,3,5-6,9-12,15-16H2,(H,28,33)(H2,27,29,30,31)/t18-,19-/m1/s1.

What are the key properties of N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide?

N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 493.64 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R)-3-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)-2-pyridinyl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 56941430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).