1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol

C27H40N4O3S — CID 144708203

About 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol

1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol (PubChem CID 144708203) has the molecular formula C27H40N4O3S and a molecular weight of 500.71 g/mol. Its IUPAC name is 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol
• PubChem CID: 144708203
• Molecular Formula: C27H40N4O3S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.28
• IUPAC Name: 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol
• SMILES: CCNCC(O)COc1cccc(-c2nc(/C(S)=C(\C)C(C)C)cc(N(C)C3CCOCC3)n2)c1
• InChI: InChI=1S/C27H40N4O3S/c1-6-28-16-22(32)17-34-23-9-7-8-20(14-23)27-29-24(26(35)19(4)18(2)3)15-25(30-27)31(5)21-10-12-33-13-11-21/h7-9,14-15,18,21-22,28,32,35H,6,10-13,16-17H2,1-5H3/b26-19-
• InChIKey: KODLBDPDJSURMC-XHPQRKPJSA-N
• XLogP: 4.42
• TPSA: 79.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol (CID 144708203) is 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol is CCNCC(O)COc1cccc(-c2nc(/C(S)=C(\C)C(C)C)cc(N(C)C3CCOCC3)n2)c1.

What is the InChIKey of 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

The InChIKey is KODLBDPDJSURMC-XHPQRKPJSA-N. The full InChI is InChI=1S/C27H40N4O3S/c1-6-28-16-22(32)17-34-23-9-7-8-20(14-23)27-29-24(26(35)19(4)18(2)3)15-25(30-27)31(5)21-10-12-33-13-11-21/h7-9,14-15,18,21-22,28,32,35H,6,10-13,16-17H2,1-5H3/b26-19-.

What are the key properties of 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol?

1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol has a molecular weight of 500.71 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[(Z)-2,3-dimethyl-1-sulfanylbut-1-enyl]-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(ethylamino)propan-2-ol is sourced from PubChem (CID 144708203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).