1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

C50H62N12O6 — CID 123298649

IUPAC1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2cc(Nc3nccc(CC(C)c4cnn5c(N6CC7(CCOCC7)C6)cc(-c6cccc(OCC(O)CNC)c6)nc45)n3)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C50H62N12O6/c1-31(2)41-25-54-61-45(21-43(57-47(41)61)34-18-39(65-6)20-40(19-34)68-28-37(64)24-52-5)59-49-53-13-10-35(56-49)16-32(3)42-26-55-62-46(60-29-50(30-60)11-14-66-15-12-50)22-44(58-48(42)62)33-8-7-9-38(17-33)67-27-36(63)23-51-4/h7-10,13,17-22,25-26,31-32,36-37,51-52,63-64H,11-12,14-16,23-24,27-30H2,1-6H3,(H,53,56,59)
InChIKeyIHWJLAZMJMSEEM-UHFFFAOYSA-N
MW927.12 g/mol
LogP5.65
Rot. Bonds20

About 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol

1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 123298649) has the molecular formula C50H62N12O6 and a molecular weight of 927.12 g/mol. Its IUPAC name is 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID123298649
Molecular FormulaC50H62N12O6
Molecular Weight927.12 g/mol
Exact Mass926.49
IUPAC Name1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNCC(O)COc1cc(OC)cc(-c2cc(Nc3nccc(CC(C)c4cnn5c(N6CC7(CCOCC7)C6)cc(-c6cccc(OCC(O)CNC)c6)nc45)n3)n3ncc(C(C)C)c3n2)c1
InChIInChI=1S/C50H62N12O6/c1-31(2)41-25-54-61-45(21-43(57-47(41)61)34-18-39(65-6)20-40(19-34)68-28-37(64)24-52-5)59-49-53-13-10-35(56-49)16-32(3)42-26-55-62-46(60-29-50(30-60)11-14-66-15-12-50)22-44(58-48(42)62)33-8-7-9-38(17-33)67-27-36(63)23-51-4/h7-10,13,17-22,25-26,31-32,36-37,51-52,63-64H,11-12,14-16,23-24,27-30H2,1-6H3,(H,53,56,59)
InChIKeyIHWJLAZMJMSEEM-UHFFFAOYSA-N
XLogP5.65
TPSA202.87 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.12
LogP ≤ 55.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 123298649) is 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is CNCC(O)COc1cc(OC)cc(-c2cc(Nc3nccc(CC(C)c4cnn5c(N6CC7(CCOCC7)C6)cc(-c6cccc(OCC(O)CNC)c6)nc45)n3)n3ncc(C(C)C)c3n2)c1.
What is the InChIKey of 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is IHWJLAZMJMSEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N12O6/c1-31(2)41-25-54-61-45(21-43(57-47(41)61)34-18-39(65-6)20-40(19-34)68-28-37(64)24-52-5)59-49-53-13-10-35(56-49)16-32(3)42-26-55-62-46(60-29-50(30-60)11-14-66-15-12-50)22-44(58-48(42)62)33-8-7-9-38(17-33)67-27-36(63)23-51-4/h7-10,13,17-22,25-26,31-32,36-37,51-52,63-64H,11-12,14-16,23-24,27-30H2,1-6H3,(H,53,56,59).
What are the key properties of 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 927.12 g/mol, XLogP of 5.65, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1-[2-[[5-[3-[2-hydroxy-3-(methylamino)propoxy]-5-methoxyphenyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]pyrimidin-4-yl]propan-2-yl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 123298649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).