[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol

C24H26ClN5O2 — CID 155462170

IUPAC[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CO)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C24H26ClN5O2/c1-29-8-7-15-10-22(32-2)20(9-16(15)12-29)27-24-26-11-19(25)23(28-24)30-13-17(14-31)18-5-3-4-6-21(18)30/h3-6,9-11,17,31H,7-8,12-14H2,1-2H3,(H,26,27,28)
InChIKeyMXEPQNFYKJAJJX-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.10
Rot. Bonds5

About [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol

[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol (PubChem CID 155462170) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol.

Molecular Properties

Compound Name[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol
PubChem CID155462170
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CO)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C24H26ClN5O2/c1-29-8-7-15-10-22(32-2)20(9-16(15)12-29)27-24-26-11-19(25)23(28-24)30-13-17(14-31)18-5-3-4-6-21(18)30/h3-6,9-11,17,31H,7-8,12-14H2,1-2H3,(H,26,27,28)
InChIKeyMXEPQNFYKJAJJX-UHFFFAOYSA-N
XLogP4.10
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol?
The IUPAC name of [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol (CID 155462170) is [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol.
What is the SMILES notation for [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol?
The canonical SMILES for [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol is COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(CO)c4ccccc43)n1)CN(C)CC2.
What is the InChIKey of [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol?
The InChIKey is MXEPQNFYKJAJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-29-8-7-15-10-22(32-2)20(9-16(15)12-29)27-24-26-11-19(25)23(28-24)30-13-17(14-31)18-5-3-4-6-21(18)30/h3-6,9-11,17,31H,7-8,12-14H2,1-2H3,(H,26,27,28).
What are the key properties of [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol?
[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol has a molecular weight of 451.96 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-2,3-dihydroindol-3-yl]methanol is sourced from PubChem (CID 155462170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).