4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide

C24H29N5O4S — CID 167517127

IUPAC4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1cc(Nc2ncc(C(=O)NC(C)C)c(N[C@H](CO)c3ccccc3)n2)ccc1S(C)(=O)=O
InChIInChI=1S/C24H29N5O4S/c1-15(2)26-23(31)19-13-25-24(27-18-10-11-21(16(3)12-18)34(4,32)33)29-22(19)28-20(14-30)17-8-6-5-7-9-17/h5-13,15,20,30H,14H2,1-4H3,(H,26,31)(H2,25,27,28,29)/t20-/m1/s1
InChIKeyRSAPFPYEYCXCTJ-HXUWFJFHSA-N
MW483.59 g/mol
LogP3.22
Rot. Bonds9

About 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide

4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 167517127) has the molecular formula C24H29N5O4S and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
PubChem CID167517127
Molecular FormulaC24H29N5O4S
Molecular Weight483.59 g/mol
Exact Mass483.19
IUPAC Name4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
SMILESCc1cc(Nc2ncc(C(=O)NC(C)C)c(N[C@H](CO)c3ccccc3)n2)ccc1S(C)(=O)=O
InChIInChI=1S/C24H29N5O4S/c1-15(2)26-23(31)19-13-25-24(27-18-10-11-21(16(3)12-18)34(4,32)33)29-22(19)28-20(14-30)17-8-6-5-7-9-17/h5-13,15,20,30H,14H2,1-4H3,(H,26,31)(H2,25,27,28,29)/t20-/m1/s1
InChIKeyRSAPFPYEYCXCTJ-HXUWFJFHSA-N
XLogP3.22
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[2-(3-methyl-4-methylsulfonylanilino)-5-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517261
(2S)-2-[[5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-2-(3-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516484
2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 167517678
ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
CID 167516550
ethyl 2-[4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
CID 167517825
2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 162672339
6-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-methylsulfonylpyrimidin-2-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
CID 167516697
(2S)-2-[[5-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-2-(3-chloro-4-methylsulfonylanilino)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167516717
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 142587289
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
CID 172832888
ethyl 4-amino-2-(3-methyl-4-methylsulfonylanilino)pyrimidine-5-carboxylate;2-phenylethanol
CID 167516820
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide (CID 167517127) is 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide is Cc1cc(Nc2ncc(C(=O)NC(C)C)c(N[C@H](CO)c3ccccc3)n2)ccc1S(C)(=O)=O.
What is the InChIKey of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is RSAPFPYEYCXCTJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N5O4S/c1-15(2)26-23(31)19-13-25-24(27-18-10-11-21(16(3)12-18)34(4,32)33)29-22(19)28-20(14-30)17-8-6-5-7-9-17/h5-13,15,20,30H,14H2,1-4H3,(H,26,31)(H2,25,27,28,29)/t20-/m1/s1.
What are the key properties of 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide?
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 483.59 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 167517127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).