tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate

C20H28FN7O2 — CID 169170336

About tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate (PubChem CID 169170336) has the molecular formula C20H28FN7O2 and a molecular weight of 417.49 g/mol. Its IUPAC name is tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate
• PubChem CID: 169170336
• Molecular Formula: C20H28FN7O2
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.23
• IUPAC Name: tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC[C@H]1CN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)C[C@H]1F
• InChI: InChI=1S/C20H28FN7O2/c1-20(2,3)30-19(29)23-9-13-10-28(11-14(13)21)18-22-7-6-16(25-18)24-17-8-15(26-27-17)12-4-5-12/h6-8,12-14H,4-5,9-11H2,1-3H3,(H,23,29)(H2,22,24,25,26,27)/t13-,14+/m0/s1
• InChIKey: ALORLUUKFWWNOS-UONOGXRCSA-N
• XLogP: 3.12
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate (CID 169170336) is tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)C[C@H]1F.

What is the InChIKey of tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate?

The InChIKey is ALORLUUKFWWNOS-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28FN7O2/c1-20(2,3)30-19(29)23-9-13-10-28(11-14(13)21)18-22-7-6-16(25-18)24-17-8-15(26-27-17)12-4-5-12/h6-8,12-14H,4-5,9-11H2,1-3H3,(H,23,29)(H2,22,24,25,26,27)/t13-,14+/m0/s1.

What are the key properties of tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate?

tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate has a molecular weight of 417.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-4-fluoropyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 169170336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).