4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol

C54H70N12O6 — CID 135276543

IUPAC4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol
SMILESCc1nc(N2CCOC(CO)C2)cc(-n2ncc3cc(CCc4nc(N5CC(C(C)O)C5)cc(-n5ncc6cc(C)c(C7CCN(C8CCOC8)CC7)cc65)n4)c(C4CCN(C5COCC5O)CC4)cc32)n1
InChIInChI=1S/C54H70N12O6/c1-33-18-39-24-55-66(46(39)20-44(33)36-6-11-61(12-7-36)42-10-16-70-30-42)54-23-52(64-26-41(27-64)34(2)68)59-50(60-54)5-4-38-19-40-25-56-65(53-22-51(57-35(3)58-53)63-15-17-72-43(28-63)29-67)47(40)21-45(38)37-8-13-62(14-9-37)48-31-71-32-49(48)69/h18-25,34,36-37,41-43,48-49,67-69H,4-17,26-32H2,1-3H3
InChIKeyDZOZGMLFPZEDSW-UHFFFAOYSA-N
MW983.23 g/mol
LogP4.27
Rot. Bonds13

About 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol

4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol (PubChem CID 135276543) has the molecular formula C54H70N12O6 and a molecular weight of 983.23 g/mol. Its IUPAC name is 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol
PubChem CID135276543
Molecular FormulaC54H70N12O6
Molecular Weight983.23 g/mol
Exact Mass982.55
IUPAC Name4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol
SMILESCc1nc(N2CCOC(CO)C2)cc(-n2ncc3cc(CCc4nc(N5CC(C(C)O)C5)cc(-n5ncc6cc(C)c(C7CCN(C8CCOC8)CC7)cc65)n4)c(C4CCN(C5COCC5O)CC4)cc32)n1
InChIInChI=1S/C54H70N12O6/c1-33-18-39-24-55-66(46(39)20-44(33)36-6-11-61(12-7-36)42-10-16-70-30-42)54-23-52(64-26-41(27-64)34(2)68)59-50(60-54)5-4-38-19-40-25-56-65(53-22-51(57-35(3)58-53)63-15-17-72-43(28-63)29-67)47(40)21-45(38)37-8-13-62(14-9-37)48-31-71-32-49(48)69/h18-25,34,36-37,41-43,48-49,67-69H,4-17,26-32H2,1-3H3
InChIKeyDZOZGMLFPZEDSW-UHFFFAOYSA-N
XLogP4.27
TPSA188.54 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.23
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol?
The IUPAC name of 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol (CID 135276543) is 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol.
What is the SMILES notation for 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol?
The canonical SMILES for 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol is Cc1nc(N2CCOC(CO)C2)cc(-n2ncc3cc(CCc4nc(N5CC(C(C)O)C5)cc(-n5ncc6cc(C)c(C7CCN(C8CCOC8)CC7)cc65)n4)c(C4CCN(C5COCC5O)CC4)cc32)n1.
What is the InChIKey of 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol?
The InChIKey is DZOZGMLFPZEDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N12O6/c1-33-18-39-24-55-66(46(39)20-44(33)36-6-11-61(12-7-36)42-10-16-70-30-42)54-23-52(64-26-41(27-64)34(2)68)59-50(60-54)5-4-38-19-40-25-56-65(53-22-51(57-35(3)58-53)63-15-17-72-43(28-63)29-67)47(40)21-45(38)37-8-13-62(14-9-37)48-31-71-32-49(48)69/h18-25,34,36-37,41-43,48-49,67-69H,4-17,26-32H2,1-3H3.
What are the key properties of 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol?
4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol has a molecular weight of 983.23 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[2-[4-[3-(1-hydroxyethyl)azetidin-1-yl]-6-[5-methyl-6-[1-(oxolan-3-yl)piperidin-4-yl]indazol-1-yl]pyrimidin-2-yl]ethyl]-1-[6-[2-(hydroxymethyl)morpholin-4-yl]-2-methylpyrimidin-4-yl]indazol-6-yl]piperidin-1-yl]oxolan-3-ol is sourced from PubChem (CID 135276543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).