tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

C23H25Cl2FN6O2 — CID 155680319

IUPACtert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cn2)CC1
InChIInChI=1S/C23H25Cl2FN6O2/c1-23(2,3)34-22(33)32-8-6-13(7-9-32)30-18-10-14-17(11-27-18)28-12-29-21(14)31-16-5-4-15(24)19(25)20(16)26/h4-5,10-13H,6-9H2,1-3H3,(H,27,30)(H,28,29,31)
InChIKeyVLIOMERWQYDYIA-UHFFFAOYSA-N
MW507.40 g/mol
LogP6.03
Rot. Bonds4

About tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 155680319) has the molecular formula C23H25Cl2FN6O2 and a molecular weight of 507.40 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
PubChem CID155680319
Molecular FormulaC23H25Cl2FN6O2
Molecular Weight507.40 g/mol
Exact Mass506.14
IUPAC Nametert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cn2)CC1
InChIInChI=1S/C23H25Cl2FN6O2/c1-23(2,3)34-22(33)32-8-6-13(7-9-32)30-18-10-14-17(11-27-18)28-12-29-21(14)31-16-5-4-15(24)19(25)20(16)26/h4-5,10-13H,6-9H2,1-3H3,(H,27,30)(H,28,29,31)
InChIKeyVLIOMERWQYDYIA-UHFFFAOYSA-N
XLogP6.03
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (CID 155680319) is tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is VLIOMERWQYDYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN6O2/c1-23(2,3)34-22(33)32-8-6-13(7-9-32)30-18-10-14-17(11-27-18)28-12-29-21(14)31-16-5-4-15(24)19(25)20(16)26/h4-5,10-13H,6-9H2,1-3H3,(H,27,30)(H,28,29,31).
What are the key properties of tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 507.40 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(3,4-dichloro-2-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155680319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).