(E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one

C15H14Cl2N6O2 — CID 176590697

IUPAC(E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one
SMILESNc1ncnc(-c2cc([C@@H]3COCCN3C(=O)/C=C/Cl)cc(Cl)n2)n1
InChIInChI=1S/C15H14Cl2N6O2/c16-2-1-13(24)23-3-4-25-7-11(23)9-5-10(21-12(17)6-9)14-19-8-20-15(18)22-14/h1-2,5-6,8,11H,3-4,7H2,(H2,18,19,20,22)/b2-1+/t11-/m0/s1
InChIKeyMIVWXIWHHQKOPV-GXFZAYBSSA-N
MW381.22 g/mol
LogP1.82
Rot. Bonds3

About (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one

(E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one (PubChem CID 176590697) has the molecular formula C15H14Cl2N6O2 and a molecular weight of 381.22 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one
PubChem CID176590697
Molecular FormulaC15H14Cl2N6O2
Molecular Weight381.22 g/mol
Exact Mass380.06
IUPAC Name(E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one
SMILESNc1ncnc(-c2cc([C@@H]3COCCN3C(=O)/C=C/Cl)cc(Cl)n2)n1
InChIInChI=1S/C15H14Cl2N6O2/c16-2-1-13(24)23-3-4-25-7-11(23)9-5-10(21-12(17)6-9)14-19-8-20-15(18)22-14/h1-2,5-6,8,11H,3-4,7H2,(H2,18,19,20,22)/b2-1+/t11-/m0/s1
InChIKeyMIVWXIWHHQKOPV-GXFZAYBSSA-N
XLogP1.82
TPSA107.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-[(3R)-3-[3-(5-amino-6-methoxypyrazin-2-yl)-5-chlorophenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499495
1-[(3R)-3-[3-chloro-5-(6-methoxypyrimidin-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499419
3-(3-chlorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one
CID 126769896
(E)-3-(3-chlorophenyl)-1-[3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]prop-2-en-1-one
CID 75470569
1-[(3R)-3-[2-chloro-6-(6-methylpyrimidin-4-yl)-4-pyridinyl]-5-(difluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 175632195
1-[(3R)-3-[3-chloro-5-(1-cyclopropylpyrazol-4-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499185
(6-amino-5-chloro-3-pyridinyl)-(3-methylmorpholin-4-yl)methanone
CID 55041929
1-[(3R)-3-[3-chloro-5-(2-methyltetrazol-5-yl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 171499358
N-[3-chloro-5-(4-prop-2-enoylmorpholin-3-yl)phenyl]pyrimidine-2-carboxamide
CID 178016320
1-[(3R)-3-[3-chloro-5-(4-fluorophenyl)phenyl]morpholin-4-yl]prop-2-en-1-one
CID 177307092
tert-butyl (3R)-3-[3-(4-amino-6-oxo-1H-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholine-4-carboxylate
CID 171499389
1-[(3R,5R)-3-(2,6-dichloro-4-pyridinyl)-5-methylmorpholin-4-yl]prop-2-en-1-one
CID 171499534

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one (CID 176590697) is (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one is Nc1ncnc(-c2cc([C@@H]3COCCN3C(=O)/C=C/Cl)cc(Cl)n2)n1.
What is the InChIKey of (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one?
The InChIKey is MIVWXIWHHQKOPV-GXFZAYBSSA-N. The full InChI is InChI=1S/C15H14Cl2N6O2/c16-2-1-13(24)23-3-4-25-7-11(23)9-5-10(21-12(17)6-9)14-19-8-20-15(18)22-14/h1-2,5-6,8,11H,3-4,7H2,(H2,18,19,20,22)/b2-1+/t11-/m0/s1.
What are the key properties of (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one?
(E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one has a molecular weight of 381.22 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[2-(4-amino-1,3,5-triazin-2-yl)-6-chloro-4-pyridinyl]morpholin-4-yl]-3-chloroprop-2-en-1-one is sourced from PubChem (CID 176590697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).