1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine

C61H72N8O5S2 — CID 158551322

About 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine

1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine (PubChem CID 158551322) has the molecular formula C61H72N8O5S2 and a molecular weight of 1061.43 g/mol. Its IUPAC name is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine.

Molecular Properties

• Compound Name: 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine
• PubChem CID: 158551322
• Molecular Formula: C61H72N8O5S2
• Molecular Weight: 1061.43 g/mol
• Exact Mass: 1060.51
• IUPAC Name: 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1
• InChI: InChI=1S/C33H40N4O3S.C28H32N4O2S/c1-37-16-11-26(12-17-37)32-36-22-29(41-32)27-20-28(31(34)35-21-27)39-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)40-30-9-2-5-18-38-30;1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28/h6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3,(H2,34,35);4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30)
• InChIKey: HPTKGAULRCNNEY-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 167.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1061.43
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine?

The IUPAC name of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine (CID 158551322) is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine.

What is the SMILES notation for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine?

The canonical SMILES for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCCC5)c4)c3)s2)CC1.

What is the InChIKey of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine?

The InChIKey is HPTKGAULRCNNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O3S.C28H32N4O2S/c1-37-16-11-26(12-17-37)32-36-22-29(41-32)27-20-28(31(34)35-21-27)39-23-25-8-6-7-24(19-25)10-15-33(13-3-4-14-33)40-30-9-2-5-18-38-30;1-32-13-8-22(9-14-32)27-31-18-25(35-27)23-16-24(26(29)30-17-23)34-19-21-6-4-5-20(15-21)7-12-28(33)10-2-3-11-28/h6-8,19-22,26,30H,2-5,9,11-14,16-18,23H2,1H3,(H2,34,35);4-6,15-18,22,33H,2-3,8-11,13-14,19H2,1H3,(H2,29,30).

What are the key properties of 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine?

1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine has a molecular weight of 1061.43 g/mol, XLogP of 11.22, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclopentan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclopentyl]ethynyl]phenyl]methoxy]pyridin-2-amine is sourced from PubChem (CID 158551322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).