tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C34H37ClFN5O3 — CID 135296943

About tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 135296943) has the molecular formula C34H37ClFN5O3 and a molecular weight of 618.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 135296943
• Molecular Formula: C34H37ClFN5O3
• Molecular Weight: 618.15 g/mol
• Exact Mass: 617.26
• IUPAC Name: tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1F
• InChI: InChI=1S/C34H37ClFN5O3/c1-20(25-15-22(7-9-28(25)36)21-11-13-41(14-12-21)32(42)44-33(2,3)4)40-30-26-16-23(8-10-29(26)37-19-27(30)35)24-17-38-31(39-18-24)34(5,6)43/h7-11,15-20,43H,12-14H2,1-6H3,(H,37,40)/t20-/m1/s1
• InChIKey: HMMQUXAEVOJMBN-HXUWFJFHSA-N
• XLogP: 7.91
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.15
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 135296943) is tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)ccc1F.

What is the InChIKey of tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is HMMQUXAEVOJMBN-HXUWFJFHSA-N. The full InChI is InChI=1S/C34H37ClFN5O3/c1-20(25-15-22(7-9-28(25)36)21-11-13-41(14-12-21)32(42)44-33(2,3)4)40-30-26-16-23(8-10-29(26)37-19-27(30)35)24-17-38-31(39-18-24)34(5,6)43/h7-11,15-20,43H,12-14H2,1-6H3,(H,37,40)/t20-/m1/s1.

What are the key properties of tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 618.15 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]quinolin-4-yl]amino]ethyl]-4-fluorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 135296943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).