N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen

C67H83F4N23OS3 — CID 160713549

About N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen (PubChem CID 160713549) has the molecular formula C67H83F4N23OS3 and a molecular weight of 1398.75 g/mol. Its IUPAC name is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen
• PubChem CID: 160713549
• Molecular Formula: C67H83F4N23OS3
• Molecular Weight: 1398.75 g/mol
• Exact Mass: 1397.62
• IUPAC Name: N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen
• SMILES: Cc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc4ncccc4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CC[C@H](F)C4)C3)nc(Sc3ccc4ncccc4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H25FN8S.C24H26N8S.C19H18F3N7OS.7H2/c1-15-9-22(31-30-15)27-21-11-23(33-13-18(14-33)32-8-6-17(25)12-32)29-24(28-21)34-19-4-5-20-16(10-19)3-2-7-26-20;1-16-11-22(30-29-16)26-21-13-23(32-14-18(15-32)31-9-2-3-10-31)28-24(27-21)33-19-6-7-20-17(12-19)5-4-8-25-20;1-11-9-15(28-27-11)24-14-10-16(29-7-2-8-29)26-18(25-14)31-13-5-3-12(4-6-13)23-17(30)19(20,21)22;;;;;;;/h2-5,7,9-11,17-18H,6,8,12-14H2,1H3,(H2,27,28,29,30,31);4-8,11-13,18H,2-3,9-10,14-15H2,1H3,(H2,26,27,28,29,30);3-6,9-10H,2,7-8H2,1H3,(H,23,30)(H2,24,25,26,27,28);7*1H/t17-;;;;;;;;;/m0........./s1
• InChIKey: RSECZLZQHYMUDV-HOEMFOBCSA-N
• XLogP: 14.25
• TPSA: 270.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.75
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen?

The IUPAC name of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen (CID 160713549) is N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen is Cc1cc(Nc2cc(N3CC(N4CCCC4)C3)nc(Sc3ccc4ncccc4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CC(N4CC[C@H](F)C4)C3)nc(Sc3ccc4ncccc4c3)n2)n[nH]1.Cc1cc(Nc2cc(N3CCC3)nc(Sc3ccc(NC(=O)C(F)(F)F)cc3)n2)n[nH]1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen?

The InChIKey is RSECZLZQHYMUDV-HOEMFOBCSA-N. The full InChI is InChI=1S/C24H25FN8S.C24H26N8S.C19H18F3N7OS.7H2/c1-15-9-22(31-30-15)27-21-11-23(33-13-18(14-33)32-8-6-17(25)12-32)29-24(28-21)34-19-4-5-20-16(10-19)3-2-7-26-20;1-16-11-22(30-29-16)26-21-13-23(32-14-18(15-32)31-9-2-3-10-31)28-24(27-21)33-19-6-7-20-17(12-19)5-4-8-25-20;1-11-9-15(28-27-11)24-14-10-16(29-7-2-8-29)26-18(25-14)31-13-5-3-12(4-6-13)23-17(30)19(20,21)22;;;;;;;/h2-5,7,9-11,17-18H,6,8,12-14H2,1H3,(H2,27,28,29,30,31);4-8,11-13,18H,2-3,9-10,14-15H2,1H3,(H2,26,27,28,29,30);3-6,9-10H,2,7-8H2,1H3,(H,23,30)(H2,24,25,26,27,28);7*1H/t17-;;;;;;;;;/m0........./s1.

What are the key properties of N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen?

N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen has a molecular weight of 1398.75 g/mol, XLogP of 14.25, 18 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(azetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]-2,2,2-trifluoroacetamide;6-[3-[(3S)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-6-(3-pyrrolidin-1-ylazetidin-1-yl)-2-quinolin-6-ylsulfanylpyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 160713549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).