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

C26H28ClN5O3 — CID 155462054

IUPAC2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C)(CC(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C26H28ClN5O3/c1-26(12-23(33)34)15-32(21-7-5-4-6-18(21)26)24-19(27)13-28-25(30-24)29-20-10-17-14-31(2)9-8-16(17)11-22(20)35-3/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyACDOKDDKCMNUIJ-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.75
Rot. Bonds6

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

2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 155462054) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
PubChem CID155462054
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC Name2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid
SMILESCOc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C)(CC(=O)O)c4ccccc43)n1)CN(C)CC2
InChIInChI=1S/C26H28ClN5O3/c1-26(12-23(33)34)15-32(21-7-5-4-6-18(21)26)24-19(27)13-28-25(30-24)29-20-10-17-14-31(2)9-8-16(17)11-22(20)35-3/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H,33,34)(H,28,29,30)
InChIKeyACDOKDDKCMNUIJ-UHFFFAOYSA-N
XLogP4.75
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid (CID 155462054) is 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid is COc1cc2c(cc1Nc1ncc(Cl)c(N3CC(C)(CC(=O)O)c4ccccc43)n1)CN(C)CC2.
What is the InChIKey of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
The InChIKey is ACDOKDDKCMNUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-26(12-23(33)34)15-32(21-7-5-4-6-18(21)26)24-19(27)13-28-25(30-24)29-20-10-17-14-31(2)9-8-16(17)11-22(20)35-3/h4-7,10-11,13H,8-9,12,14-15H2,1-3H3,(H,33,34)(H,28,29,30).
What are the key properties of 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid?
2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 494.00 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 155462054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).