[4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C60H87F3N12O9 — CID 157265219

About [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 157265219) has the molecular formula C60H87F3N12O9 and a molecular weight of 1177.42 g/mol. Its IUPAC name is [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• PubChem CID: 157265219
• Molecular Formula: C60H87F3N12O9
• Molecular Weight: 1177.42 g/mol
• Exact Mass: 1176.67
• IUPAC Name: [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
• SMILES: CCN(CC)c1ncc(N(C(=O)C(F)(F)F)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(NC(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C31H43F3N6O5.C29H44N6O4/c1-8-38(9-2)28-35-19-24(40(20(3)4)27(42)31(32,33)34)25(37-28)36-23(26(41)45-30(5,6)7)18-21-12-14-22(15-13-21)44-29(43)39-16-10-11-17-39;1-8-34(9-2)27-30-19-24(31-20(3)4)25(33-27)32-23(26(36)39-29(5,6)7)18-21-12-14-22(15-13-21)38-28(37)35-16-10-11-17-35/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,35,36,37);12-15,19-20,23,31H,8-11,16-18H2,1-7H3,(H,30,32,33)/t2*23-/m00/s1
• InChIKey: AXXMNDHSIFIMEK-MGRJJKNYSA-N
• XLogP: 10.69
• TPSA: 226.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.42
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The IUPAC name of [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 157265219) is [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The canonical SMILES for [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is CCN(CC)c1ncc(N(C(=O)C(F)(F)F)C(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.CCN(CC)c1ncc(NC(C)C)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)OC(C)(C)C)n1.

What is the InChIKey of [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

The InChIKey is AXXMNDHSIFIMEK-MGRJJKNYSA-N. The full InChI is InChI=1S/C31H43F3N6O5.C29H44N6O4/c1-8-38(9-2)28-35-19-24(40(20(3)4)27(42)31(32,33)34)25(37-28)36-23(26(41)45-30(5,6)7)18-21-12-14-22(15-13-21)44-29(43)39-16-10-11-17-39;1-8-34(9-2)27-30-19-24(31-20(3)4)25(33-27)32-23(26(36)39-29(5,6)7)18-21-12-14-22(15-13-21)38-28(37)35-16-10-11-17-35/h12-15,19-20,23H,8-11,16-18H2,1-7H3,(H,35,36,37);12-15,19-20,23,31H,8-11,16-18H2,1-7H3,(H,30,32,33)/t2*23-/m00/s1.

What are the key properties of [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?

[4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 1177.42 g/mol, XLogP of 10.69, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[[2-(diethylamino)-5-(propan-2-ylamino)pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate;[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 157265219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).