2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid

C19H18ClFN6O3 — CID 18967359

IUPAC2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H18ClFN6O3/c20-13-7-11(1-2-14(13)21)25-18-17-15(23-10-24-18)8-22-19(26-17)27-5-3-12(4-6-27)30-9-16(28)29/h1-2,7-8,10,12H,3-6,9H2,(H,28,29)(H,23,24,25)
InChIKeyBNIKROFAYOIOTG-UHFFFAOYSA-N
MW432.84 g/mol
LogP3.03
Rot. Bonds6

About 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid

2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid (PubChem CID 18967359) has the molecular formula C19H18ClFN6O3 and a molecular weight of 432.84 g/mol. Its IUPAC name is 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid
PubChem CID18967359
Molecular FormulaC19H18ClFN6O3
Molecular Weight432.84 g/mol
Exact Mass432.11
IUPAC Name2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H18ClFN6O3/c20-13-7-11(1-2-14(13)21)25-18-17-15(23-10-24-18)8-22-19(26-17)27-5-3-12(4-6-27)30-9-16(28)29/h1-2,7-8,10,12H,3-6,9H2,(H,28,29)(H,23,24,25)
InChIKeyBNIKROFAYOIOTG-UHFFFAOYSA-N
XLogP3.03
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid (CID 18967359) is 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid?
The InChIKey is BNIKROFAYOIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN6O3/c20-13-7-11(1-2-14(13)21)25-18-17-15(23-10-24-18)8-22-19(26-17)27-5-3-12(4-6-27)30-9-16(28)29/h1-2,7-8,10,12H,3-6,9H2,(H,28,29)(H,23,24,25).
What are the key properties of 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid?
2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid has a molecular weight of 432.84 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 18967359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).