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

C24H30N8O2S — CID 56940985

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

N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 56940985) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 56940985
• Molecular Formula: C24H30N8O2S
• Molecular Weight: 494.63 g/mol
• Exact Mass: 494.22
• IUPAC Name: N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1
• InChI: InChI=1S/C24H30N8O2S/c1-2-21(33)27-17-6-3-4-7-18(17)28-23-26-16(15-32-10-12-34-13-11-32)14-20(30-23)31-24-29-19-8-5-9-25-22(19)35-24/h2,5,8-9,14,17-18H,1,3-4,6-7,10-13,15H2,(H,27,33)(H2,26,28,29,30,31)/t17-,18+/m1/s1
• InChIKey: GAAVILUSXJEKDO-MSOLQXFVSA-N
• XLogP: 3.08
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.63
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide (CID 56940985) is N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@@H]1CCCC[C@@H]1Nc1nc(CN2CCOCC2)cc(Nc2nc3cccnc3s2)n1.

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

The InChIKey is GAAVILUSXJEKDO-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H30N8O2S/c1-2-21(33)27-17-6-3-4-7-18(17)28-23-26-16(15-32-10-12-34-13-11-32)14-20(30-23)31-24-29-19-8-5-9-25-22(19)35-24/h2,5,8-9,14,17-18H,1,3-4,6-7,10-13,15H2,(H,27,33)(H2,26,28,29,30,31)/t17-,18+/m1/s1.

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

N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 494.63 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 56940985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).