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

C59H68N8O5S2 — CID 159900437

About 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine (PubChem CID 159900437) has the molecular formula C59H68N8O5S2 and a molecular weight of 1033.38 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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine
• PubChem CID: 159900437
• Molecular Formula: C59H68N8O5S2
• Molecular Weight: 1033.38 g/mol
• Exact Mass: 1032.48
• IUPAC Name: 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine
• SMILES: CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)c4)c3)s2)CC1
• InChI: InChI=1S/C32H38N4O3S.C27H30N4O2S/c1-36-15-10-25(11-16-36)31-35-21-28(40-31)26-19-27(30(33)34-20-26)38-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)39-29-8-2-3-17-37-29;1-31-12-7-21(8-13-31)26-30-17-24(34-26)22-15-23(25(28)29-16-22)33-18-20-5-2-4-19(14-20)6-11-27(32)9-3-10-27/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3,(H2,33,34);2,4-5,14-17,21,32H,3,7-10,12-13,18H2,1H3,(H2,28,29)
• InChIKey: NVWRFISAHCZBMA-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 167.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.38
LogP ≤ 5	10.43
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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine (CID 159900437) is 1-[2-[3-[[2-amino-5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-pyridinyl]oxymethyl]phenyl]ethynyl]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine is CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(O)CCC5)c4)c3)s2)CC1.CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC5(OC6CCCCO6)CCC5)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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine?

The InChIKey is NVWRFISAHCZBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3S.C27H30N4O2S/c1-36-15-10-25(11-16-36)31-35-21-28(40-31)26-19-27(30(33)34-20-26)38-22-24-7-4-6-23(18-24)9-14-32(12-5-13-32)39-29-8-2-3-17-37-29;1-31-12-7-21(8-13-31)26-30-17-24(34-26)22-15-23(25(28)29-16-22)33-18-20-5-2-4-19(14-20)6-11-27(32)9-3-10-27/h4,6-7,18-21,25,29H,2-3,5,8,10-13,15-17,22H2,1H3,(H2,33,34);2,4-5,14-17,21,32H,3,7-10,12-13,18H2,1H3,(H2,28,29).

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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine has a molecular weight of 1033.38 g/mol, XLogP of 10.43, 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]cyclobutan-1-ol;5-[2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-3-[[3-[2-[1-(oxan-2-yloxy)cyclobutyl]ethynyl]phenyl]methoxy]pyridin-2-amine is sourced from PubChem (CID 159900437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).