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

C29H30ClF2N5O2 — CID 170028990

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

2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid (PubChem CID 170028990) has the molecular formula C29H30ClF2N5O2 and a molecular weight of 554.04 g/mol. Its IUPAC name is 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid
• PubChem CID: 170028990
• Molecular Formula: C29H30ClF2N5O2
• Molecular Weight: 554.04 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid
• SMILES: CN1CCc2c(CC3CC3)cc(Nc3ncc(Cl)c(N4CC(C)(CC(=O)O)c5cc(F)c(F)cc54)n3)cc2C1
• InChI: InChI=1S/C29H30ClF2N5O2/c1-29(12-26(38)39)15-37(25-11-24(32)23(31)10-21(25)29)27-22(30)13-33-28(35-27)34-19-8-17(7-16-3-4-16)20-5-6-36(2)14-18(20)9-19/h8-11,13,16H,3-7,12,14-15H2,1-2H3,(H,38,39)(H,33,34,35)
• InChIKey: AHVSZAQRZDLERR-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 81.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.04
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid?

The IUPAC name of 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid (CID 170028990) is 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid?

The canonical SMILES for 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid is CN1CCc2c(CC3CC3)cc(Nc3ncc(Cl)c(N4CC(C)(CC(=O)O)c5cc(F)c(F)cc54)n3)cc2C1.

What is the InChIKey of 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid?

The InChIKey is AHVSZAQRZDLERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O2/c1-29(12-26(38)39)15-37(25-11-24(32)23(31)10-21(25)29)27-22(30)13-33-28(35-27)34-19-8-17(7-16-3-4-16)20-5-6-36(2)14-18(20)9-19/h8-11,13,16H,3-7,12,14-15H2,1-2H3,(H,38,39)(H,33,34,35).

What are the key properties of 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid?

2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid has a molecular weight of 554.04 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-chloro-2-[[5-(cyclopropylmethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]-5,6-difluoro-3-methyl-2H-indol-3-yl]acetic acid is sourced from PubChem (CID 170028990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).