(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal

C19H17ClF4N6O2 — CID 174200244

IUPAC(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(nc(N)nc2Oc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C19H17ClF4N6O2/c1-26-27-7-15(13(20)9-31)30-5-4-11-14(8-30)28-18(25)29-17(11)32-16-3-2-10(21)6-12(16)19(22,23)24/h2-3,6-7,9,26H,4-5,8H2,1H3,(H2,25,28,29)/b15-13-,27-7-
InChIKeyYWSBAGUQIGNWDS-YNQFDZHVSA-N
MW472.83 g/mol
LogP3.22
Rot. Bonds6

About (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal

(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal (PubChem CID 174200244) has the molecular formula C19H17ClF4N6O2 and a molecular weight of 472.83 g/mol. Its IUPAC name is (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal.

Molecular Properties

Compound Name(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal
PubChem CID174200244
Molecular FormulaC19H17ClF4N6O2
Molecular Weight472.83 g/mol
Exact Mass472.10
IUPAC Name(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(nc(N)nc2Oc2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C19H17ClF4N6O2/c1-26-27-7-15(13(20)9-31)30-5-4-11-14(8-30)28-18(25)29-17(11)32-16-3-2-10(21)6-12(16)19(22,23)24/h2-3,6-7,9,26H,4-5,8H2,1H3,(H2,25,28,29)/b15-13-,27-7-
InChIKeyYWSBAGUQIGNWDS-YNQFDZHVSA-N
XLogP3.22
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.83
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal?
The IUPAC name of (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal (CID 174200244) is (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal.
What is the SMILES notation for (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal?
The canonical SMILES for (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal is CN/N=C\C(=C(\Cl)C=O)N1CCc2c(nc(N)nc2Oc2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal?
The InChIKey is YWSBAGUQIGNWDS-YNQFDZHVSA-N. The full InChI is InChI=1S/C19H17ClF4N6O2/c1-26-27-7-15(13(20)9-31)30-5-4-11-14(8-30)28-18(25)29-17(11)32-16-3-2-10(21)6-12(16)19(22,23)24/h2-3,6-7,9,26H,4-5,8H2,1H3,(H2,25,28,29)/b15-13-,27-7-.
What are the key properties of (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal?
(Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal has a molecular weight of 472.83 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-3-[2-amino-4-[4-fluoro-2-(trifluoromethyl)phenoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-chloro-4-(methylhydrazinylidene)but-2-enal is sourced from PubChem (CID 174200244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).