1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C80H94N12O15S — CID 138618608

IUPAC1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC(c4cc(OC)c(OC)cc4-c4cc(NC5CCOCC5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3)cc(-c3cc4c(c(C5CC(Nc6cc(-c7ccc(S(C)(=O)=O)cc7)nc(-c7cccc(OCC(O)CNC)c7)n6)CCO5)c3)OCCO4)n2)c1
InChIInChI=1S/C80H94N12O15S/c1-81-42-56(93)45-105-59-13-7-10-49(30-59)78-87-66(48-16-18-62(19-17-48)108(6,96)97)39-74(90-78)86-55-23-27-102-70(36-55)65-33-52(34-73-77(65)104-29-28-103-73)67-40-75(91-79(88-67)50-11-8-14-60(31-50)106-46-57(94)43-82-2)85-54-22-26-101-69(35-54)64-38-72(99-5)71(98-4)37-63(64)68-41-76(84-53-20-24-100-25-21-53)92-80(89-68)51-12-9-15-61(32-51)107-47-58(95)44-83-3/h7-19,30-34,37-41,53-58,69-70,81-83,93-95H,20-29,35-36,42-47H2,1-6H3,(H,84,89,92)(H,85,88,91)(H,86,87,90)
InChIKeyAOBWUSPUZMXQNB-UHFFFAOYSA-N
MW1495.77 g/mol
LogP9.38
Rot. Bonds32

About 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 138618608) has the molecular formula C80H94N12O15S and a molecular weight of 1495.77 g/mol. Its IUPAC name is 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID138618608
Molecular FormulaC80H94N12O15S
Molecular Weight1495.77 g/mol
Exact Mass1494.67
IUPAC Name1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cccc(-c2nc(NC3CCOC(c4cc(OC)c(OC)cc4-c4cc(NC5CCOCC5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3)cc(-c3cc4c(c(C5CC(Nc6cc(-c7ccc(S(C)(=O)=O)cc7)nc(-c7cccc(OCC(O)CNC)c7)n6)CCO5)c3)OCCO4)n2)c1
InChIInChI=1S/C80H94N12O15S/c1-81-42-56(93)45-105-59-13-7-10-49(30-59)78-87-66(48-16-18-62(19-17-48)108(6,96)97)39-74(90-78)86-55-23-27-102-70(36-55)65-33-52(34-73-77(65)104-29-28-103-73)67-40-75(91-79(88-67)50-11-8-14-60(31-50)106-46-57(94)43-82-2)85-54-22-26-101-69(35-54)64-38-72(99-5)71(98-4)37-63(64)68-41-76(84-53-20-24-100-25-21-53)92-80(89-68)51-12-9-15-61(32-51)107-47-58(95)44-83-3/h7-19,30-34,37-41,53-58,69-70,81-83,93-95H,20-29,35-36,42-47H2,1-6H3,(H,84,89,92)(H,85,88,91)(H,86,87,90)
InChIKeyAOBWUSPUZMXQNB-UHFFFAOYSA-N
XLogP9.38
TPSA336.65 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001495.77
LogP ≤ 59.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 138618608) is 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cccc(-c2nc(NC3CCOC(c4cc(OC)c(OC)cc4-c4cc(NC5CCOCC5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3)cc(-c3cc4c(c(C5CC(Nc6cc(-c7ccc(S(C)(=O)=O)cc7)nc(-c7cccc(OCC(O)CNC)c7)n6)CCO5)c3)OCCO4)n2)c1.
What is the InChIKey of 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is AOBWUSPUZMXQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H94N12O15S/c1-81-42-56(93)45-105-59-13-7-10-49(30-59)78-87-66(48-16-18-62(19-17-48)108(6,96)97)39-74(90-78)86-55-23-27-102-70(36-55)65-33-52(34-73-77(65)104-29-28-103-73)67-40-75(91-79(88-67)50-11-8-14-60(31-50)106-46-57(94)43-82-2)85-54-22-26-101-69(35-54)64-38-72(99-5)71(98-4)37-63(64)68-41-76(84-53-20-24-100-25-21-53)92-80(89-68)51-12-9-15-61(32-51)107-47-58(95)44-83-3/h7-19,30-34,37-41,53-58,69-70,81-83,93-95H,20-29,35-36,42-47H2,1-6H3,(H,84,89,92)(H,85,88,91)(H,86,87,90).
What are the key properties of 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 1495.77 g/mol, XLogP of 9.38, 32 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[2-[7-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[[2-[2-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(oxan-4-ylamino)pyrimidin-4-yl]-4,5-dimethoxyphenyl]oxan-4-yl]amino]pyrimidin-4-yl]-2,3-dihydro-1,4-benzodioxin-5-yl]oxan-4-yl]amino]-6-(4-methylsulfonylphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 138618608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).