(E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide

C21H19ClFN5O2 — CID 145481363

IUPAC(E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide
SMILESN/C=C(/C(=O)NCc1cccc(CO)n1)c1ncc(Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C21H19ClFN5O2/c22-18-7-13(4-5-19(18)23)6-14-9-25-20(26-10-14)17(8-24)21(30)27-11-15-2-1-3-16(12-29)28-15/h1-5,7-10,29H,6,11-12,24H2,(H,27,30)/b17-8+
InChIKeyYRAUUHQHIJVMAW-CAOOACKPSA-N
MW427.87 g/mol
LogP2.36
Rot. Bonds7

About (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide

(E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide (PubChem CID 145481363) has the molecular formula C21H19ClFN5O2 and a molecular weight of 427.87 g/mol. Its IUPAC name is (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide
PubChem CID145481363
Molecular FormulaC21H19ClFN5O2
Molecular Weight427.87 g/mol
Exact Mass427.12
IUPAC Name(E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide
SMILESN/C=C(/C(=O)NCc1cccc(CO)n1)c1ncc(Cc2ccc(F)c(Cl)c2)cn1
InChIInChI=1S/C21H19ClFN5O2/c22-18-7-13(4-5-19(18)23)6-14-9-25-20(26-10-14)17(8-24)21(30)27-11-15-2-1-3-16(12-29)28-15/h1-5,7-10,29H,6,11-12,24H2,(H,27,30)/b17-8+
InChIKeyYRAUUHQHIJVMAW-CAOOACKPSA-N
XLogP2.36
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide (CID 145481363) is (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide is N/C=C(/C(=O)NCc1cccc(CO)n1)c1ncc(Cc2ccc(F)c(Cl)c2)cn1.
What is the InChIKey of (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide?
The InChIKey is YRAUUHQHIJVMAW-CAOOACKPSA-N. The full InChI is InChI=1S/C21H19ClFN5O2/c22-18-7-13(4-5-19(18)23)6-14-9-25-20(26-10-14)17(8-24)21(30)27-11-15-2-1-3-16(12-29)28-15/h1-5,7-10,29H,6,11-12,24H2,(H,27,30)/b17-8+.
What are the key properties of (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide?
(E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide has a molecular weight of 427.87 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[5-[(3-chloro-4-fluorophenyl)methyl]pyrimidin-2-yl]-N-[[6-(hydroxymethyl)-2-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 145481363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).