(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C75H83F12N33O5 — CID 157253615

About (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 157253615) has the molecular formula C75H83F12N33O5 and a molecular weight of 1754.69 g/mol. Its IUPAC name is (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• PubChem CID: 157253615
• Molecular Formula: C75H83F12N33O5
• Molecular Weight: 1754.69 g/mol
• Exact Mass: 1753.71
• IUPAC Name: (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
• SMILES: C[C@H](Nc1cc(N2CCCC2)nc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)cc(N2CCCC2)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)cc(N2CCOCC2)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)nc(N2CCCC2)n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C19H21F3N8O2.2C19H21F3N8O.C18H20F3N9O/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-2-4-32-5-3-30)12-8-24-16-13(12)7-23-10-26-16;1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-4-2-3-5-30)12-8-24-16-13(12)7-23-10-26-16;1-11(18(31)25-9-19(20,21)22)27-14-6-15(30-4-2-3-5-30)29-17(28-14)13-8-24-16-12(13)7-23-10-26-16;1-10(15(31)24-8-18(19,20)21)26-16-27-14(28-17(29-16)30-4-2-3-5-30)12-7-23-13-11(12)6-22-9-25-13/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29);2*6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29);6-7,9-10H,2-5,8H2,1H3,(H,24,31)(H,22,23,25)(H,26,27,28,29)/t3*11-;10-/m0000/s1
• InChIKey: AWPUIJZSIOKWNV-MGZJZBOUSA-N
• XLogP: 8.61
• TPSA: 469.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1754.69
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The IUPAC name of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 157253615) is (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

What is the SMILES notation for (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The canonical SMILES for (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is C[C@H](Nc1cc(N2CCCC2)nc(-c2c[nH]c3ncncc23)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)cc(N2CCCC2)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)cc(N2CCOCC2)n1)C(=O)NCC(F)(F)F.C[C@H](Nc1nc(-c2c[nH]c3ncncc23)nc(N2CCCC2)n1)C(=O)NCC(F)(F)F.

What is the InChIKey of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

The InChIKey is AWPUIJZSIOKWNV-MGZJZBOUSA-N. The full InChI is InChI=1S/C19H21F3N8O2.2C19H21F3N8O.C18H20F3N9O/c1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-2-4-32-5-3-30)12-8-24-16-13(12)7-23-10-26-16;1-11(17(31)25-9-19(20,21)22)27-18-28-14(6-15(29-18)30-4-2-3-5-30)12-8-24-16-13(12)7-23-10-26-16;1-11(18(31)25-9-19(20,21)22)27-14-6-15(30-4-2-3-5-30)29-17(28-14)13-8-24-16-12(13)7-23-10-26-16;1-10(15(31)24-8-18(19,20)21)26-16-27-14(28-17(29-16)30-4-2-3-5-30)12-7-23-13-11(12)6-22-9-25-13/h6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29);2*6-8,10-11H,2-5,9H2,1H3,(H,25,31)(H,23,24,26)(H,27,28,29);6-7,9-10H,2-5,8H2,1H3,(H,24,31)(H,22,23,25)(H,26,27,28,29)/t3*11-;10-/m0000/s1.

What are the key properties of (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?

(2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 1754.69 g/mol, XLogP of 8.61, 24 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-morpholin-4-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[6-pyrrolidin-1-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide;(2S)-2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 157253615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).