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

C23H25ClN6O2 — CID 134564743

IUPAC2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1Cl
InChIInChI=1S/C23H25ClN6O2/c1-25-22(31)16-6-4-5-7-18(16)27-21-17(24)12-26-23(29-21)28-19-10-15-13-30(2)9-8-14(15)11-20(19)32-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29)
InChIKeyDSIDJCGDDHITGX-UHFFFAOYSA-N
MW452.95 g/mol
LogP3.97
Rot. Bonds6

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

2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 134564743) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID134564743
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1Cl
InChIInChI=1S/C23H25ClN6O2/c1-25-22(31)16-6-4-5-7-18(16)27-21-17(24)12-26-23(29-21)28-19-10-15-13-30(2)9-8-14(15)11-20(19)32-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29)
InChIKeyDSIDJCGDDHITGX-UHFFFAOYSA-N
XLogP3.97
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 134564743) is 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is DSIDJCGDDHITGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-25-22(31)16-6-4-5-7-18(16)27-21-17(24)12-26-23(29-21)28-19-10-15-13-30(2)9-8-14(15)11-20(19)32-3/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,31)(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 452.95 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 134564743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).