5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C31H40ClN5O4S — CID 75204161

IUPAC5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOCCN1CCC(c2c(C)cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c3c2C[C@@H](C)O3)CC1
InChIInChI=1S/C31H40ClN5O4S/c1-19(2)42(38,39)27-9-7-6-8-25(27)34-30-24(32)18-33-31(36-30)35-26-16-20(3)28(23-17-21(4)41-29(23)26)22-10-12-37(13-11-22)14-15-40-5/h6-9,16,18-19,21-22H,10-15,17H2,1-5H3,(H2,33,34,35,36)/t21-/m1/s1
InChIKeySYFNJPCYTBTOHB-OAQYLSRUSA-N
MW614.21 g/mol
LogP6.26
Rot. Bonds10

About 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 75204161) has the molecular formula C31H40ClN5O4S and a molecular weight of 614.21 g/mol. Its IUPAC name is 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID75204161
Molecular FormulaC31H40ClN5O4S
Molecular Weight614.21 g/mol
Exact Mass613.25
IUPAC Name5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOCCN1CCC(c2c(C)cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c3c2C[C@@H](C)O3)CC1
InChIInChI=1S/C31H40ClN5O4S/c1-19(2)42(38,39)27-9-7-6-8-25(27)34-30-24(32)18-33-31(36-30)35-26-16-20(3)28(23-17-21(4)41-29(23)26)22-10-12-37(13-11-22)14-15-40-5/h6-9,16,18-19,21-22H,10-15,17H2,1-5H3,(H2,33,34,35,36)/t21-/m1/s1
InChIKeySYFNJPCYTBTOHB-OAQYLSRUSA-N
XLogP6.26
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

(2S)-1-[4-[(2R)-7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]propan-2-ol
CID 75203915
2-N-[(2R)-2,5-dimethyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 121349220
3-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperazine-1-carbaldehyde
CID 90133971
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
5-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-methylpyrrolidin-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 138583798
5-chloro-2-N-[(2R)-2,5-dimethyl-4-(1-piperidin-4-ylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 138583796
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylphenyl]prop-2-enamide
CID 161177392
5-chloro-2-N-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764219
2-[4-[2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]ethanol
CID 139327996
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-(prop-2-enoylamino)ethoxy]ethyl]propanamide
CID 162654290

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 75204161) is 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COCCN1CCC(c2c(C)cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c3c2C[C@@H](C)O3)CC1.
What is the InChIKey of 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is SYFNJPCYTBTOHB-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H40ClN5O4S/c1-19(2)42(38,39)27-9-7-6-8-25(27)34-30-24(32)18-33-31(36-30)35-26-16-20(3)28(23-17-21(4)41-29(23)26)22-10-12-37(13-11-22)14-15-40-5/h6-9,16,18-19,21-22H,10-15,17H2,1-5H3,(H2,33,34,35,36)/t21-/m1/s1.
What are the key properties of 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 614.21 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[(2R)-4-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 75204161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).