5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide

C21H21F3N8O2S — CID 11699070

About 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide

5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide (PubChem CID 11699070) has the molecular formula C21H21F3N8O2S and a molecular weight of 506.51 g/mol. Its IUPAC name is 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
• PubChem CID: 11699070
• Molecular Formula: C21H21F3N8O2S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.15
• IUPAC Name: 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
• SMILES: Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(C(=O)NCC(F)(F)F)c2N)n[nH]1
• InChI: InChI=1S/C21H21F3N8O2S/c1-10-8-14(32-31-10)28-17-15(25)16(19(34)26-9-21(22,23)24)29-20(30-17)35-13-6-4-12(5-7-13)27-18(33)11-2-3-11/h4-8,11H,2-3,9,25H2,1H3,(H,26,34)(H,27,33)(H2,28,29,30,31,32)
• InChIKey: CLKPQPAXSKCCNH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 150.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide?

The IUPAC name of 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide (CID 11699070) is 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide.

What is the SMILES notation for 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide?

The canonical SMILES for 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide is Cc1cc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(C(=O)NCC(F)(F)F)c2N)n[nH]1.

What is the InChIKey of 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide?

The InChIKey is CLKPQPAXSKCCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O2S/c1-10-8-14(32-31-10)28-17-15(25)16(19(34)26-9-21(22,23)24)29-20(30-17)35-13-6-4-12(5-7-13)27-18(33)11-2-3-11/h4-8,11H,2-3,9,25H2,1H3,(H,26,34)(H,27,33)(H2,28,29,30,31,32).

What are the key properties of 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide?

5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide has a molecular weight of 506.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[4-(cyclopropanecarbonylamino)phenyl]sulfanyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 11699070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).