4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide

C23H23N7O2 — CID 167517424

IUPAC4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide
SMILESCc1cc(Nc2ncc(-c3cn[nH]n3)c(C[C@H](CO)c3ccccc3)n2)ccc1C(N)=O
InChIInChI=1S/C23H23N7O2/c1-14-9-17(7-8-18(14)22(24)32)27-23-25-11-19(21-12-26-30-29-21)20(28-23)10-16(13-31)15-5-3-2-4-6-15/h2-9,11-12,16,31H,10,13H2,1H3,(H2,24,32)(H,25,27,28)(H,26,29,30)/t16-/m1/s1
InChIKeyXCIMCMBGNAJGLY-MRXNPFEDSA-N
MW429.48 g/mol
LogP2.73
Rot. Bonds8

About 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide

4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide (PubChem CID 167517424) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide.

Molecular Properties

Compound Name4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide
PubChem CID167517424
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide
SMILESCc1cc(Nc2ncc(-c3cn[nH]n3)c(C[C@H](CO)c3ccccc3)n2)ccc1C(N)=O
InChIInChI=1S/C23H23N7O2/c1-14-9-17(7-8-18(14)22(24)32)27-23-25-11-19(21-12-26-30-29-21)20(28-23)10-16(13-31)15-5-3-2-4-6-15/h2-9,11-12,16,31H,10,13H2,1H3,(H2,24,32)(H,25,27,28)(H,26,29,30)/t16-/m1/s1
InChIKeyXCIMCMBGNAJGLY-MRXNPFEDSA-N
XLogP2.73
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 167517704
4-[[4-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516849
4-[[4-anilino-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]benzoic acid
CID 91929935
4-[[4-amino-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516968
4-[[4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-2-methylbenzamide;2-phenylethanol
CID 167516766
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
4-[[4-amino-5-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino]-2-chlorobenzamide;2-phenylethanol
CID 167516608
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
3-[[4-[(3-hydroxy-2-phenylpropyl)amino]pyrimidin-2-yl]amino]benzamide
CID 69192929
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-(3-methyl-4-methylsulfonylanilino)-N-propan-2-ylpyrimidine-5-carboxamide
CID 167517127
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
4-[[4-amino-5-(1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-N,N,2-trimethylbenzamide;2-phenylethanol
CID 167517391

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide?
The IUPAC name of 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide (CID 167517424) is 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide.
What is the SMILES notation for 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide?
The canonical SMILES for 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide is Cc1cc(Nc2ncc(-c3cn[nH]n3)c(C[C@H](CO)c3ccccc3)n2)ccc1C(N)=O.
What is the InChIKey of 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide?
The InChIKey is XCIMCMBGNAJGLY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-14-9-17(7-8-18(14)22(24)32)27-23-25-11-19(21-12-26-30-29-21)20(28-23)10-16(13-31)15-5-3-2-4-6-15/h2-9,11-12,16,31H,10,13H2,1H3,(H2,24,32)(H,25,27,28)(H,26,29,30)/t16-/m1/s1.
What are the key properties of 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide?
4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide has a molecular weight of 429.48 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S)-3-hydroxy-2-phenylpropyl]-5-(2H-triazol-4-yl)pyrimidin-2-yl]amino]-2-methylbenzamide is sourced from PubChem (CID 167517424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).