5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

About 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 145311284) has the molecular formula C28H36ClN6O2P and a molecular weight of 555.06 g/mol. Its IUPAC name is 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID	145311284
Molecular Formula	C28H36ClN6O2P
Molecular Weight	555.06 g/mol
Exact Mass	554.23
IUPAC Name	5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILES	C[C@H]1Cc2c(N3CCC(N(C)C)CC3)ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c2O1
InChI	InChI=1S/C28H36ClN6O2P/c1-18-16-20-24(35-14-12-19(13-15-35)34(2)3)11-10-23(26(20)37-18)32-28-30-17-21(29)27(33-28)31-22-8-6-7-9-25(22)38(4,5)36/h6-11,17-19H,12-16H2,1-5H3,(H2,30,31,32,33)/t18-/m0/s1
InChIKey	IPRAISQRBPEFJV-SFHVURJKSA-N
XLogP	5.72
TPSA	82.62 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.06
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 145311284) is 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is C[C@H]1Cc2c(N3CCC(N(C)C)CC3)ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c2O1.

What is the InChIKey of 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

The InChIKey is IPRAISQRBPEFJV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H36ClN6O2P/c1-18-16-20-24(35-14-12-19(13-15-35)34(2)3)11-10-23(26(20)37-18)32-28-30-17-21(29)27(33-28)31-22-8-6-7-9-25(22)38(4,5)36/h6-11,17-19H,12-16H2,1-5H3,(H2,30,31,32,33)/t18-/m0/s1.

What are the key properties of 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?

5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 555.06 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[(2S)-4-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 145311284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).