(Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine

C20H21ClF3IN5O3P — CID 155697992

IUPAC(Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine
SMILESCNPI.[H]/N=C/C(=C(/Cl)C=O)N1CCc2c(nc(CO)nc2Oc2ccc(F)cc2C(F)F)C1
InChIInChI=1S/C19H16ClF3N4O3.CH5INP/c20-13(8-28)15(6-24)27-4-3-11-14(7-27)25-17(9-29)26-19(11)30-16-2-1-10(21)5-12(16)18(22)23;1-3-4-2/h1-2,5-6,8,18,24,29H,3-4,7,9H2;3-4H,1H3/b15-13-,24-6+;
InChIKeyWMLPRDSWYKGWGQ-DUZQKTRWSA-N
MW629.75 g/mol
LogP4.64
Rot. Bonds8

About (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine

(Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine (PubChem CID 155697992) has the molecular formula C20H21ClF3IN5O3P and a molecular weight of 629.75 g/mol. Its IUPAC name is (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine.

Molecular Properties

Compound Name(Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine
PubChem CID155697992
Molecular FormulaC20H21ClF3IN5O3P
Molecular Weight629.75 g/mol
Exact Mass629.01
IUPAC Name(Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine
SMILESCNPI.[H]/N=C/C(=C(/Cl)C=O)N1CCc2c(nc(CO)nc2Oc2ccc(F)cc2C(F)F)C1
InChIInChI=1S/C19H16ClF3N4O3.CH5INP/c20-13(8-28)15(6-24)27-4-3-11-14(7-27)25-17(9-29)26-19(11)30-16-2-1-10(21)5-12(16)18(22)23;1-3-4-2/h1-2,5-6,8,18,24,29H,3-4,7,9H2;3-4H,1H3/b15-13-,24-6+;
InChIKeyWMLPRDSWYKGWGQ-DUZQKTRWSA-N
XLogP4.64
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.75
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine?
The IUPAC name of (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine (CID 155697992) is (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine.
What is the SMILES notation for (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine?
The canonical SMILES for (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine is CNPI.[H]/N=C/C(=C(/Cl)C=O)N1CCc2c(nc(CO)nc2Oc2ccc(F)cc2C(F)F)C1.
What is the InChIKey of (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine?
The InChIKey is WMLPRDSWYKGWGQ-DUZQKTRWSA-N. The full InChI is InChI=1S/C19H16ClF3N4O3.CH5INP/c20-13(8-28)15(6-24)27-4-3-11-14(7-27)25-17(9-29)26-19(11)30-16-2-1-10(21)5-12(16)18(22)23;1-3-4-2/h1-2,5-6,8,18,24,29H,3-4,7,9H2;3-4H,1H3/b15-13-,24-6+;.
What are the key properties of (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine?
(Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine has a molecular weight of 629.75 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-3-[4-[2-(difluoromethyl)-4-fluorophenoxy]-2-(hydroxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-4-iminobut-2-enal;N-iodophosphanylmethanamine is sourced from PubChem (CID 155697992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).