1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one

C18H14Cl2FN7O — CID 156504829

IUPAC1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C18H14Cl2FN7O/c1-2-13(29)28-6-9(7-28)25-18-22-5-12-16(27-18)17(24-8-23-12)26-11-4-3-10(19)14(20)15(11)21/h2-5,8-9H,1,6-7H2,(H,22,25,27)(H,23,24,26)
InChIKeyWYZFUWVSNZSSCP-UHFFFAOYSA-N
MW434.26 g/mol
LogP3.42
Rot. Bonds5

About 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 156504829) has the molecular formula C18H14Cl2FN7O and a molecular weight of 434.26 g/mol. Its IUPAC name is 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one
PubChem CID156504829
Molecular FormulaC18H14Cl2FN7O
Molecular Weight434.26 g/mol
Exact Mass433.06
IUPAC Name1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1
InChIInChI=1S/C18H14Cl2FN7O/c1-2-13(29)28-6-9(7-28)25-18-22-5-12-16(27-18)17(24-8-23-12)26-11-4-3-10(19)14(20)15(11)21/h2-5,8-9H,1,6-7H2,(H,22,25,27)(H,23,24,26)
InChIKeyWYZFUWVSNZSSCP-UHFFFAOYSA-N
XLogP3.42
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one (CID 156504829) is 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Nc2ncc3ncnc(Nc4ccc(Cl)c(Cl)c4F)c3n2)C1.
What is the InChIKey of 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is WYZFUWVSNZSSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2FN7O/c1-2-13(29)28-6-9(7-28)25-18-22-5-12-16(27-18)17(24-8-23-12)26-11-4-3-10(19)14(20)15(11)21/h2-5,8-9H,1,6-7H2,(H,22,25,27)(H,23,24,26).
What are the key properties of 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 434.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(3,4-dichloro-2-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156504829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).