tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

C24H28N4O2 — CID 91180125

IUPACtert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)30-23(29)28-13-11-17(16-28)15-26-22-25-12-10-21(27-22)20-9-8-18-6-4-5-7-19(18)14-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,25,26,27)/t17-/m0/s1
InChIKeyKSFQDPKFVQVNTC-KRWDZBQOSA-N
MW404.51 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 91180125) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID91180125
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Nametert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CNc2nccc(-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)30-23(29)28-13-11-17(16-28)15-26-22-25-12-10-21(27-22)20-9-8-18-6-4-5-7-19(18)14-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,25,26,27)/t17-/m0/s1
InChIKeyKSFQDPKFVQVNTC-KRWDZBQOSA-N
XLogP4.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
N-[(1-benzylpiperidin-4-yl)methyl]-4-naphthalen-2-ylpyrimidin-2-amine
CID 68730680
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl (3R)-3-[[(7-bromoquinazolin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 129273214
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate
CID 157204723
(3S)-3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 68726312
tert-butyl (3R)-3-[[[3-(methylamino)quinoxalin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 97167816
tert-butyl (3S)-3-[[(3-fluoro-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99857975
tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702486
tert-butyl 3-[[(2-methylpyrimidin-4-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 107242512

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 91180125) is tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CNc2nccc(-c3ccc4ccccc4c3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KSFQDPKFVQVNTC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-24(2,3)30-23(29)28-13-11-17(16-28)15-26-22-25-12-10-21(27-22)20-9-8-18-6-4-5-7-19(18)14-20/h4-10,12,14,17H,11,13,15-16H2,1-3H3,(H,25,26,27)/t17-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(4-naphthalen-2-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91180125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).