(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

C31H40ClN5O4S — CID 75203915

IUPAC(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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C[C@H](C)O)CC1)C[C@@H](C)O2
InChIInChI=1S/C31H40ClN5O4S/c1-18(2)42(39,40)27-9-7-6-8-25(27)34-30-24(32)16-33-31(36-30)35-26-14-19(3)28(23-15-21(5)41-29(23)26)22-10-12-37(13-11-22)17-20(4)38/h6-9,14,16,18,20-22,38H,10-13,15,17H2,1-5H3,(H2,33,34,35,36)/t20-,21+/m0/s1
InChIKeyPSRFIRDVCHIJHM-LEWJYISDSA-N
MW614.21 g/mol
LogP5.99
Rot. Bonds9

About (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

(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 (PubChem CID 75203915) has the molecular formula C31H40ClN5O4S and a molecular weight of 614.21 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID75203915
Molecular FormulaC31H40ClN5O4S
Molecular Weight614.21 g/mol
Exact Mass613.25
IUPAC Name(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
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C[C@H](C)O)CC1)C[C@@H](C)O2
InChIInChI=1S/C31H40ClN5O4S/c1-18(2)42(39,40)27-9-7-6-8-25(27)34-30-24(32)16-33-31(36-30)35-26-14-19(3)28(23-15-21(5)41-29(23)26)22-10-12-37(13-11-22)17-20(4)38/h6-9,14,16,18,20-22,38H,10-13,15,17H2,1-5H3,(H2,33,34,35,36)/t20-,21+/m0/s1
InChIKeyPSRFIRDVCHIJHM-LEWJYISDSA-N
XLogP5.99
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
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-[(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
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
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
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
5-chloro-2-N-(2,5-dimethyl-4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 176671649
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
5-chloro-2-[4-(1-ethylsulfonylpiperidin-4-yl)-2,5-dimethyl-2,3-dihydro-1-benzofuran-7-yl]-4-(2-propan-2-ylsulfonylphenyl)pyrimidine;hydrazine
CID 90116178
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C[C@H](C)O)CC1)C[C@@H](C)O2.
What is the InChIKey of (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?
The InChIKey is PSRFIRDVCHIJHM-LEWJYISDSA-N. The full InChI is InChI=1S/C31H40ClN5O4S/c1-18(2)42(39,40)27-9-7-6-8-25(27)34-30-24(32)16-33-31(36-30)35-26-14-19(3)28(23-15-21(5)41-29(23)26)22-10-12-37(13-11-22)17-20(4)38/h6-9,14,16,18,20-22,38H,10-13,15,17H2,1-5H3,(H2,33,34,35,36)/t20-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 614.21 g/mol, XLogP of 5.99, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 75203915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).