tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate

C23H26ClFN6O2 — CID 15391819

IUPACtert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cn2)CC1
InChIInChI=1S/C23H26ClFN6O2/c1-23(2,3)33-22(32)31-8-6-14(7-9-31)29-20-11-19-16(12-26-20)21(28-13-27-19)30-15-4-5-18(25)17(24)10-15/h4-5,10-14H,6-9H2,1-3H3,(H,26,29)(H,27,28,30)
InChIKeyMUOFPNMTDJEVNO-UHFFFAOYSA-N
MW472.95 g/mol
LogP5.37
Rot. Bonds4

About tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate (PubChem CID 15391819) has the molecular formula C23H26ClFN6O2 and a molecular weight of 472.95 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
PubChem CID15391819
Molecular FormulaC23H26ClFN6O2
Molecular Weight472.95 g/mol
Exact Mass472.18
IUPAC Nametert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cn2)CC1
InChIInChI=1S/C23H26ClFN6O2/c1-23(2,3)33-22(32)31-8-6-14(7-9-31)29-20-11-19-16(12-26-20)21(28-13-27-19)30-15-4-5-18(25)17(24)10-15/h4-5,10-14H,6-9H2,1-3H3,(H,26,29)(H,27,28,30)
InChIKeyMUOFPNMTDJEVNO-UHFFFAOYSA-N
XLogP5.37
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.95
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate (CID 15391819) is tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cn2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
The InChIKey is MUOFPNMTDJEVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O2/c1-23(2,3)33-22(32)31-8-6-14(7-9-31)29-20-11-19-16(12-26-20)21(28-13-27-19)30-15-4-5-18(25)17(24)10-15/h4-5,10-14H,6-9H2,1-3H3,(H,26,29)(H,27,28,30).
What are the key properties of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 5.37, 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-chloro-4-fluoroanilino)pyrido[4,3-d]pyrimidin-7-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 15391819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).