tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

C31H37FN8O3 — CID 138576582

About tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (PubChem CID 138576582) has the molecular formula C31H37FN8O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 138576582
• Molecular Formula: C31H37FN8O3
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.30
• IUPAC Name: tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate
• SMILES: CN1CCN(c2ccc(Nc3nccc(-c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5F)c(C#N)c4)n3)nc2)CC1
• InChI: InChI=1S/C31H37FN8O3/c1-31(2,3)43-30(41)40-12-10-27(24(32)20-40)42-26-7-5-21(17-22(26)18-33)25-9-11-34-29(36-25)37-28-8-6-23(19-35-28)39-15-13-38(4)14-16-39/h5-9,11,17,19,24,27H,10,12-16,20H2,1-4H3,(H,34,35,36,37)/t24-,27+/m1/s1
• InChIKey: XAUPODVZEPLJLM-SQHAQQRYSA-N
• XLogP: 4.63
• TPSA: 119.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate (CID 138576582) is tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is CN1CCN(c2ccc(Nc3nccc(-c4ccc(O[C@H]5CCN(C(=O)OC(C)(C)C)C[C@H]5F)c(C#N)c4)n3)nc2)CC1.

What is the InChIKey of tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

The InChIKey is XAUPODVZEPLJLM-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-31(2,3)43-30(41)40-12-10-27(24(32)20-40)42-26-7-5-21(17-22(26)18-33)25-9-11-34-29(36-25)37-28-8-6-23(19-35-28)39-15-13-38(4)14-16-39/h5-9,11,17,19,24,27H,10,12-16,20H2,1-4H3,(H,34,35,36,37)/t24-,27+/m1/s1.

What are the key properties of tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate?

tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate has a molecular weight of 588.69 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4S)-4-[2-cyano-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenoxy]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 138576582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).