N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine

C61H47ClF5N13O2 — CID 157150736

IUPACN-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine
SMILESCc1ccc2c(Nc3ccc(F)c(Cl)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3ccc(F)c(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C33H27F4N7O2.C28H20ClFN6/c1-19-7-9-22-21(11-13-39-31(22)43-20-8-10-25(34)27(15-20)46-33(35,36)37)24(19)16-26-23(5-4-12-38-26)29-30-32(41-17-40-29)44(18-42-30)28-6-2-3-14-45-28;1-16-4-6-19-18(8-11-33-28(19)36-17-5-7-23(30)22(29)13-17)21(16)14-25-20(3-2-10-31-25)26-27-24(9-12-32-27)34-15-35-26/h4-5,7-13,15,17-18,28H,2-3,6,14,16H2,1H3,(H,39,43);2-8,10-13,15H,9,14H2,1H3,(H,33,36)
InChIKeyALFNOSJHNRJMRQ-UHFFFAOYSA-N
MW1124.58 g/mol
LogP14.60
Rot. Bonds12

About N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine

N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine (PubChem CID 157150736) has the molecular formula C61H47ClF5N13O2 and a molecular weight of 1124.58 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine
PubChem CID157150736
Molecular FormulaC61H47ClF5N13O2
Molecular Weight1124.58 g/mol
Exact Mass1123.36
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine
SMILESCc1ccc2c(Nc3ccc(F)c(Cl)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3ccc(F)c(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C33H27F4N7O2.C28H20ClFN6/c1-19-7-9-22-21(11-13-39-31(22)43-20-8-10-25(34)27(15-20)46-33(35,36)37)24(19)16-26-23(5-4-12-38-26)29-30-32(41-17-40-29)44(18-42-30)28-6-2-3-14-45-28;1-16-4-6-19-18(8-11-33-28(19)36-17-5-7-23(30)22(29)13-17)21(16)14-25-20(3-2-10-31-25)26-27-24(9-12-32-27)34-15-35-26/h4-5,7-13,15,17-18,28H,2-3,6,14,16H2,1H3,(H,39,43);2-8,10-13,15H,9,14H2,1H3,(H,33,36)
InChIKeyALFNOSJHNRJMRQ-UHFFFAOYSA-N
XLogP14.60
TPSA175.82 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.58
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

Lut-014
CID 138319775
US11420970, Example 181
CID 156073161
US11420970, Example 187
CID 156073176
US11420970, Example 188
CID 156073179
US11420970, Example 228
CID 156073201
US11420970, Example 233
CID 156073320
US11420970, Example 231
CID 156073321
US11420970, Example 242
CID 156073388
US11420970, Example 184
CID 156073430
US11420970, Example 213
CID 156073466
US11420970, Example 236
CID 156073469
US11453683, Example 148
CID 156124841

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine (CID 157150736) is N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine is Cc1ccc2c(Nc3ccc(F)c(Cl)c3)nccc2c1Cc1ncccc1-c1ncnc2c1N=CC2.Cc1ccc2c(Nc3ccc(F)c(OC(F)(F)F)c3)nccc2c1Cc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine?
The InChIKey is ALFNOSJHNRJMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N7O2.C28H20ClFN6/c1-19-7-9-22-21(11-13-39-31(22)43-20-8-10-25(34)27(15-20)46-33(35,36)37)24(19)16-26-23(5-4-12-38-26)29-30-32(41-17-40-29)44(18-42-30)28-6-2-3-14-45-28;1-16-4-6-19-18(8-11-33-28(19)36-17-5-7-23(30)22(29)13-17)21(16)14-25-20(3-2-10-31-25)26-27-24(9-12-32-27)34-15-35-26/h4-5,7-13,15,17-18,28H,2-3,6,14,16H2,1H3,(H,39,43);2-8,10-13,15H,9,14H2,1H3,(H,33,36).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine?
N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine has a molecular weight of 1124.58 g/mol, XLogP of 14.60, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-methyl-5-[[3-(7H-pyrrolo[3,2-d]pyrimidin-4-yl)-2-pyridinyl]methyl]isoquinolin-1-amine;N-[4-fluoro-3-(trifluoromethoxy)phenyl]-6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]methyl]isoquinolin-1-amine is sourced from PubChem (CID 157150736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).