1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C50H67N11O8 — CID 123209289

About 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123209289) has the molecular formula C50H67N11O8 and a molecular weight of 950.15 g/mol. Its IUPAC name is 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• PubChem CID: 123209289
• Molecular Formula: C50H67N11O8
• Molecular Weight: 950.15 g/mol
• Exact Mass: 949.52
• IUPAC Name: 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
• SMILES: CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cnn(CC(C)c4cc(OCC(O)CNC)cc(-c5nc(-c6c(C)noc6C)cc(N(CCOC)CCOC)n5)c4)c3)n2)c1
• InChI: InChI=1S/C50H67N11O8/c1-32(28-61-29-38(25-53-61)44-23-46(54-39-11-15-66-16-12-39)57-49(55-44)35-9-8-10-42(20-35)67-30-40(62)26-51-4)36-19-37(22-43(21-36)68-31-41(63)27-52-5)50-56-45(48-33(2)59-69-34(48)3)24-47(58-50)60(13-17-64-6)14-18-65-7/h8-10,19-25,29,32,39-41,51-52,62-63H,11-18,26-28,30-31H2,1-7H3,(H,54,55,57)
• InChIKey: KMPZODYPJXUBMU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 221.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	950.15
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The IUPAC name of 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123209289) is 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The canonical SMILES for 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOCC3)cc(-c3cnn(CC(C)c4cc(OCC(O)CNC)cc(-c5nc(-c6c(C)noc6C)cc(N(CCOC)CCOC)n5)c4)c3)n2)c1.

What is the InChIKey of 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

The InChIKey is KMPZODYPJXUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67N11O8/c1-32(28-61-29-38(25-53-61)44-23-46(54-39-11-15-66-16-12-39)57-49(55-44)35-9-8-10-42(20-35)67-30-40(62)26-51-4)36-19-37(22-43(21-36)68-31-41(63)27-52-5)50-56-45(48-33(2)59-69-34(48)3)24-47(58-50)60(13-17-64-6)14-18-65-7/h8-10,19-25,29,32,39-41,51-52,62-63H,11-18,26-28,30-31H2,1-7H3,(H,54,55,57).

What are the key properties of 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?

1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 950.15 g/mol, XLogP of 5.15, 26 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[1-[2-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]propyl]pyrazol-4-yl]-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123209289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).