2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid

C30H38ClN7O4S — CID 169086959

About 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid

2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid (PubChem CID 169086959) has the molecular formula C30H38ClN7O4S and a molecular weight of 628.20 g/mol. Its IUPAC name is 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
• PubChem CID: 169086959
• Molecular Formula: C30H38ClN7O4S
• Molecular Weight: 628.20 g/mol
• Exact Mass: 627.24
• IUPAC Name: 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid
• SMILES: COc1cc(N2CCC3(CCN(CC(=O)O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1
• InChI: InChI=1S/C30H38ClN7O4S/c1-36(43(3)41)25-7-5-4-6-23(25)33-28-22(31)19-32-29(35-28)34-24-9-8-21(18-26(24)42-2)38-16-12-30(13-17-38)10-14-37(15-11-30)20-27(39)40/h4-9,18-19H,10-17,20H2,1-3H3,(H,39,40)(H2,32,33,34,35)
• InChIKey: QACUHRKWUXSXTB-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.20
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

The IUPAC name of 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid (CID 169086959) is 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid.

What is the SMILES notation for 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

The canonical SMILES for 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid is COc1cc(N2CCC3(CCN(CC(=O)O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N(C)S(C)=O)n1.

What is the InChIKey of 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

The InChIKey is QACUHRKWUXSXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O4S/c1-36(43(3)41)25-7-5-4-6-23(25)33-28-22(31)19-32-29(35-28)34-24-9-8-21(18-26(24)42-2)38-16-12-30(13-17-38)10-14-37(15-11-30)20-27(39)40/h4-9,18-19H,10-17,20H2,1-3H3,(H,39,40)(H2,32,33,34,35).

What are the key properties of 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid?

2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid has a molecular weight of 628.20 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[[5-chloro-4-[2-[methyl(methylsulfinyl)amino]anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]acetic acid is sourced from PubChem (CID 169086959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).