tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate

C23H33N7O2 — CID 170133122

About tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate

tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate (PubChem CID 170133122) has the molecular formula C23H33N7O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate
• PubChem CID: 170133122
• Molecular Formula: C23H33N7O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.27
• IUPAC Name: tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate
• SMILES: C=C(NC(=O)OC(C)(C)C)[C@@H]1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1
• InChI: InChI=1S/C23H33N7O2/c1-15(25-22(31)32-23(2,3)4)17-10-12-30(14-17)21-24-11-9-19(27-21)26-20-13-18(28-29-20)16-7-5-6-8-16/h9,11,13,16-17H,1,5-8,10,12,14H2,2-4H3,(H,25,31)(H2,24,26,27,28,29)/t17-/m1/s1
• InChIKey: PSCVPDBFAHYKGD-QGZVFWFLSA-N
• XLogP: 4.47
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate (CID 170133122) is tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate is C=C(NC(=O)OC(C)(C)C)[C@@H]1CCN(c2nccc(Nc3cc(C4CCCC4)[nH]n3)n2)C1.

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

The InChIKey is PSCVPDBFAHYKGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H33N7O2/c1-15(25-22(31)32-23(2,3)4)17-10-12-30(14-17)21-24-11-9-19(27-21)26-20-13-18(28-29-20)16-7-5-6-8-16/h9,11,13,16-17H,1,5-8,10,12,14H2,2-4H3,(H,25,31)(H2,24,26,27,28,29)/t17-/m1/s1.

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

tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate has a molecular weight of 439.56 g/mol, XLogP of 4.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(3R)-1-[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]pyrrolidin-3-yl]ethenyl]carbamate is sourced from PubChem (CID 170133122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).