2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide

C22H21ClN8O2 — CID 167517704

IUPAC2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(-c3cn[nH]n3)c(N[C@H](CO)c3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H21ClN8O2/c1-24-21(33)15-8-7-14(9-17(15)23)27-22-25-10-16(18-11-26-31-30-18)20(29-22)28-19(12-32)13-5-3-2-4-6-13/h2-11,19,32H,12H2,1H3,(H,24,33)(H,26,30,31)(H2,25,27,28,29)/t19-/m1/s1
InChIKeyJPLVOJDGZNJVJX-LJQANCHMSA-N
MW464.92 g/mol
LogP3.16
Rot. Bonds8

About 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide

2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 167517704) has the molecular formula C22H21ClN8O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID167517704
Molecular FormulaC22H21ClN8O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC Name2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(Nc2ncc(-c3cn[nH]n3)c(N[C@H](CO)c3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H21ClN8O2/c1-24-21(33)15-8-7-14(9-17(15)23)27-22-25-10-16(18-11-26-31-30-18)20(29-22)28-19(12-32)13-5-3-2-4-6-13/h2-11,19,32H,12H2,1H3,(H,24,33)(H,26,30,31)(H2,25,27,28,29)/t19-/m1/s1
InChIKeyJPLVOJDGZNJVJX-LJQANCHMSA-N
XLogP3.16
TPSA140.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517131
2-(4-cyano-3-ethylanilino)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 162672339
2-chloro-4-[[5-(3-ethyl-1,2,4-oxadiazol-5-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzamide
CID 167517679
4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide
CID 167517424
(2S)-2-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-phenylethanol
CID 71239843
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-pyrimidin-2-ylpyrimidin-2-yl]amino]-3H-2-benzofuran-1-one
CID 155387182
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 167517127
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133
(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
ethyl 2-[3-chloro-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylate
CID 167516550
4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
CID 91929935
(2S)-2-[[2-[(1,1-dioxo-2H-thiochromen-6-yl)amino]-5-(1H-1,2,4-triazol-5-yl)pyrimidin-4-yl]amino]-2-phenylethanol
CID 167517184

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide (CID 167517704) is 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(Nc2ncc(-c3cn[nH]n3)c(N[C@H](CO)c3ccccc3)n2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is JPLVOJDGZNJVJX-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21ClN8O2/c1-24-21(33)15-8-7-14(9-17(15)23)27-22-25-10-16(18-11-26-31-30-18)20(29-22)28-19(12-32)13-5-3-2-4-6-13/h2-11,19,32H,12H2,1H3,(H,24,33)(H,26,30,31)(H2,25,27,28,29)/t19-/m1/s1.
What are the key properties of 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide?
2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 464.92 g/mol, XLogP of 3.16, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 167517704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).