tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate

C20H29N7O2 — CID 170132149

About tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 170132149) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 170132149
• Molecular Formula: C20H29N7O2
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.24
• IUPAC Name: tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)C1CCN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)C1
• InChI: InChI=1S/C20H29N7O2/c1-20(2,3)29-19(28)26(4)14-8-10-27(12-14)18-21-9-7-16(23-18)22-17-11-15(24-25-17)13-5-6-13/h7,9,11,13-14H,5-6,8,10,12H2,1-4H3,(H2,21,22,23,24,25)
• InChIKey: HDVUGLCUAOEBSZ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 99.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate (CID 170132149) is tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCN(c2nccc(Nc3cc(C4CC4)[nH]n3)n2)C1.

What is the InChIKey of tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is HDVUGLCUAOEBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-20(2,3)29-19(28)26(4)14-8-10-27(12-14)18-21-9-7-16(23-18)22-17-11-15(24-25-17)13-5-6-13/h7,9,11,13-14H,5-6,8,10,12H2,1-4H3,(H2,21,22,23,24,25).

What are the key properties of tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 399.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 170132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).