(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

C26H25N5O — CID 42095542

IUPAC(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESC[C@@H](c1ccncn1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H25N5O/c1-19(23-12-13-27-18-28-23)30(2)16-22-17-31(15-20-8-4-3-5-9-20)29-26(22)25-14-21-10-6-7-11-24(21)32-25/h3-14,17-19H,15-16H2,1-2H3/t19-/m0/s1
InChIKeyHQKUVOIPKRJNRK-IBGZPJMESA-N
MW423.52 g/mol
LogP5.33
Rot. Bonds7

About (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (PubChem CID 42095542) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
PubChem CID42095542
Molecular FormulaC26H25N5O
Molecular Weight423.52 g/mol
Exact Mass423.21
IUPAC Name(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESC[C@@H](c1ccncn1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H25N5O/c1-19(23-12-13-27-18-28-23)30(2)16-22-17-31(15-20-8-4-3-5-9-20)29-26(22)25-14-21-10-6-7-11-24(21)32-25/h3-14,17-19H,15-16H2,1-2H3/t19-/m0/s1
InChIKeyHQKUVOIPKRJNRK-IBGZPJMESA-N
XLogP5.33
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.52
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine with MolForge

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Launch Full Analysis

Related Compounds

(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-(1,2-oxazol-3-yl)ethanamine
CID 42564687
1-[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 42197369
2-[4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
CID 25476967
N-[(3-benzylimidazol-4-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 91830976
3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 70784491
3-(1-benzofuran-2-yl)-1-benzyl-4-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]pyrazole
CID 70751255
1-methyl-3-[[methyl-[(1S)-1-pyrimidin-4-ylethyl]amino]methyl]quinolin-2-one
CID 99946876
N-[[2-(furan-2-yl)phenyl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 77079818
(1S)-N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 42244815
(1R)-N-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
CID 42462698
6-N-benzyl-5-N,6-N-dimethyl-5-N-(1-pyrimidin-4-ylethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 45173142
(1R)-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]-1-pyrimidin-4-ylethanamine
CID 95868101

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The IUPAC name of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (CID 42095542) is (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The canonical SMILES for (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is C[C@@H](c1ccncn1)N(C)Cc1cn(Cc2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The InChIKey is HQKUVOIPKRJNRK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N5O/c1-19(23-12-13-27-18-28-23)30(2)16-22-17-31(15-20-8-4-3-5-9-20)29-26(22)25-14-21-10-6-7-11-24(21)32-25/h3-14,17-19H,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
(1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine has a molecular weight of 423.52 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 42095542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).