(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C22H20N6OS — CID 75384214

IUPAC(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESNc1ncncc1CNC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H20N6OS/c23-22-18(11-24-15-26-22)12-25-20(29)9-8-17-14-28(13-16-5-2-1-3-6-16)27-21(17)19-7-4-10-30-19/h1-11,14-15H,12-13H2,(H,25,29)(H2,23,24,26)/b9-8+
InChIKeySRYVZEOWLVDFBP-CMDGGOBGSA-N
MW416.51 g/mol
LogP3.36
Rot. Bonds7

About (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 75384214) has the molecular formula C22H20N6OS and a molecular weight of 416.51 g/mol. Its IUPAC name is (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID75384214
Molecular FormulaC22H20N6OS
Molecular Weight416.51 g/mol
Exact Mass416.14
IUPAC Name(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESNc1ncncc1CNC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C22H20N6OS/c23-22-18(11-24-15-26-22)12-25-20(29)9-8-17-14-28(13-16-5-2-1-3-6-16)27-21(17)19-7-4-10-30-19/h1-11,14-15H,12-13H2,(H,25,29)(H2,23,24,26)/b9-8+
InChIKeySRYVZEOWLVDFBP-CMDGGOBGSA-N
XLogP3.36
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 75384214) is (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is Nc1ncncc1CNC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is SRYVZEOWLVDFBP-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20N6OS/c23-22-18(11-24-15-26-22)12-25-20(29)9-8-17-14-28(13-16-5-2-1-3-6-16)27-21(17)19-7-4-10-30-19/h1-11,14-15H,12-13H2,(H,25,29)(H2,23,24,26)/b9-8+.
What are the key properties of (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 416.51 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75384214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).