1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C48H57ClN12O4 — CID 123237215

IUPAC1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(NC3CCNC(c4cnccc4-c4cc(NC5CCNCC5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C48H57ClN12O4/c1-50-25-36(62)28-64-38-5-3-4-31(19-38)47-59-44(24-46(60-47)56-34-8-14-53-15-9-34)40-11-16-54-27-41(40)43-22-35(10-17-55-43)57-45-23-42(30-6-12-52-13-7-30)58-48(61-45)32-18-33(49)21-39(20-32)65-29-37(63)26-51-2/h3-7,11-13,16,18-21,23-24,27,34-37,43,50-51,53,55,62-63H,8-10,14-15,17,22,25-26,28-29H2,1-2H3,(H,56,59,60)(H,57,58,61)
InChIKeyLRCHULLHPXIBOK-UHFFFAOYSA-N
MW901.52 g/mol
LogP5.37
Rot. Bonds19

About 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123237215) has the molecular formula C48H57ClN12O4 and a molecular weight of 901.52 g/mol. Its IUPAC name is 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123237215
Molecular FormulaC48H57ClN12O4
Molecular Weight901.52 g/mol
Exact Mass900.43
IUPAC Name1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(Cl)cc(-c2nc(NC3CCNC(c4cnccc4-c4cc(NC5CCNCC5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3)cc(-c3ccncc3)n2)c1
InChIInChI=1S/C48H57ClN12O4/c1-50-25-36(62)28-64-38-5-3-4-31(19-38)47-59-44(24-46(60-47)56-34-8-14-53-15-9-34)40-11-16-54-27-41(40)43-22-35(10-17-55-43)57-45-23-42(30-6-12-52-13-7-30)58-48(61-45)32-18-33(49)21-39(20-32)65-29-37(63)26-51-2/h3-7,11-13,16,18-21,23-24,27,34-37,43,50-51,53,55,62-63H,8-10,14-15,17,22,25-26,28-29H2,1-2H3,(H,56,59,60)(H,57,58,61)
InChIKeyLRCHULLHPXIBOK-UHFFFAOYSA-N
XLogP5.37
TPSA208.44 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500901.52
LogP ≤ 55.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123237215) is 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(Cl)cc(-c2nc(NC3CCNC(c4cnccc4-c4cc(NC5CCNCC5)nc(-c5cccc(OCC(O)CNC)c5)n4)C3)cc(-c3ccncc3)n2)c1.
What is the InChIKey of 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is LRCHULLHPXIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN12O4/c1-50-25-36(62)28-64-38-5-3-4-31(19-38)47-59-44(24-46(60-47)56-34-8-14-53-15-9-34)40-11-16-54-27-41(40)43-22-35(10-17-55-43)57-45-23-42(30-6-12-52-13-7-30)58-48(61-45)32-18-33(49)21-39(20-32)65-29-37(63)26-51-2/h3-7,11-13,16,18-21,23-24,27,34-37,43,50-51,53,55,62-63H,8-10,14-15,17,22,25-26,28-29H2,1-2H3,(H,56,59,60)(H,57,58,61).
What are the key properties of 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 901.52 g/mol, XLogP of 5.37, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[3-[4-[[2-[3-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyridin-4-ylpyrimidin-4-yl]amino]piperidin-2-yl]-4-pyridinyl]-6-(piperidin-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123237215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).