ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride

C69H82ClF6N17O11S — CID 167620126

About ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride

ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride (PubChem CID 167620126) has the molecular formula C69H82ClF6N17O11S and a molecular weight of 1507.03 g/mol. Its IUPAC name is ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride.

Molecular Properties

• Compound Name: ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride
• PubChem CID: 167620126
• Molecular Formula: C69H82ClF6N17O11S
• Molecular Weight: 1507.03 g/mol
• Exact Mass: 1505.57
• IUPAC Name: ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride
• SMILES: CCOC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.CS(=O)(=O)OC1CCOCC1.C[C@H](N)C(F)(F)F.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C(F)(F)F)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl
• InChI: InChI=1S/C23H25F3N6O2.C20H21N5O3.C17H17N5O2.C6H12O4S.C3H6F3N.ClH/c1-14-11-27-22(30-18-12-28-32(13-18)19-7-9-34-10-8-19)31-20(14)16-3-5-17(6-4-16)21(33)29-15(2)23(24,25)26;1-13-10-21-20(24-18(13)14-2-4-15(5-3-14)19(26)27)23-16-11-22-25(12-16)17-6-8-28-9-7-17;1-3-24-16(23)13-6-4-12(5-7-13)15-11(2)8-18-17(22-15)21-14-9-19-20-10-14;1-11(7,8)10-6-2-4-9-5-3-6;1-2(7)3(4,5)6;/h3-6,11-13,15,19H,7-10H2,1-2H3,(H,29,33)(H,27,30,31);2-5,10-12,17H,6-9H2,1H3,(H,26,27)(H,21,23,24);4-10H,3H2,1-2H3,(H,19,20)(H,18,21,22);6H,2-5H2,1H3;2H,7H2,1H3;1H/t15-;;;;2-;/m0...0./s1
• InChIKey: CDDKCWJJLWSRNX-DPQZKYFRSA-N
• XLogP: 12.42
• TPSA: 367.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1507.03
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride?

The IUPAC name of ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride (CID 167620126) is ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride.

What is the SMILES notation for ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride?

The canonical SMILES for ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride is CCOC(=O)c1ccc(-c2nc(Nc3cn[nH]c3)ncc2C)cc1.CS(=O)(=O)OC1CCOCC1.C[C@H](N)C(F)(F)F.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)N[C@@H](C)C(F)(F)F)cc1.Cc1cnc(Nc2cnn(C3CCOCC3)c2)nc1-c1ccc(C(=O)O)cc1.Cl.

What is the InChIKey of ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride?

The InChIKey is CDDKCWJJLWSRNX-DPQZKYFRSA-N. The full InChI is InChI=1S/C23H25F3N6O2.C20H21N5O3.C17H17N5O2.C6H12O4S.C3H6F3N.ClH/c1-14-11-27-22(30-18-12-28-32(13-18)19-7-9-34-10-8-19)31-20(14)16-3-5-17(6-4-16)21(33)29-15(2)23(24,25)26;1-13-10-21-20(24-18(13)14-2-4-15(5-3-14)19(26)27)23-16-11-22-25(12-16)17-6-8-28-9-7-17;1-3-24-16(23)13-6-4-12(5-7-13)15-11(2)8-18-17(22-15)21-14-9-19-20-10-14;1-11(7,8)10-6-2-4-9-5-3-6;1-2(7)3(4,5)6;/h3-6,11-13,15,19H,7-10H2,1-2H3,(H,29,33)(H,27,30,31);2-5,10-12,17H,6-9H2,1H3,(H,26,27)(H,21,23,24);4-10H,3H2,1-2H3,(H,19,20)(H,18,21,22);6H,2-5H2,1H3;2H,7H2,1H3;1H/t15-;;;;2-;/m0...0./s1.

What are the key properties of ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride?

ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride has a molecular weight of 1507.03 g/mol, XLogP of 12.42, 18 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]benzoate;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;4-[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide;oxan-4-yl methanesulfonate;(2S)-1,1,1-trifluoropropan-2-amine;hydrochloride is sourced from PubChem (CID 167620126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).