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

C24H27ClFN7O2 — CID 70138599

IUPAC3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)C2)CC1
InChIInChI=1S/C24H27ClFN7O2/c25-18-11-16(2-3-19(18)26)30-23-22-20(28-14-29-23)12-27-24(31-22)33-10-7-17(13-33)32-8-5-15(6-9-32)1-4-21(34)35/h2-3,11-12,14-15,17H,1,4-10,13H2,(H,34,35)(H,28,29,30)
InChIKeyTXIYOXHZRTWFKT-UHFFFAOYSA-N
MW499.98 g/mol
LogP4.11
Rot. Bonds7

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

3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid (PubChem CID 70138599) has the molecular formula C24H27ClFN7O2 and a molecular weight of 499.98 g/mol. Its IUPAC name is 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid
PubChem CID70138599
Molecular FormulaC24H27ClFN7O2
Molecular Weight499.98 g/mol
Exact Mass499.19
IUPAC Name3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)C2)CC1
InChIInChI=1S/C24H27ClFN7O2/c25-18-11-16(2-3-19(18)26)30-23-22-20(28-14-29-23)12-27-24(31-22)33-10-7-17(13-33)32-8-5-15(6-9-32)1-4-21(34)35/h2-3,11-12,14-15,17H,1,4-10,13H2,(H,34,35)(H,28,29,30)
InChIKeyTXIYOXHZRTWFKT-UHFFFAOYSA-N
XLogP4.11
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid (CID 70138599) is 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C2CCN(c3ncc4ncnc(Nc5ccc(F)c(Cl)c5)c4n3)C2)CC1.
What is the InChIKey of 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid?
The InChIKey is TXIYOXHZRTWFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN7O2/c25-18-11-16(2-3-19(18)26)30-23-22-20(28-14-29-23)12-27-24(31-22)33-10-7-17(13-33)32-8-5-15(6-9-32)1-4-21(34)35/h2-3,11-12,14-15,17H,1,4-10,13H2,(H,34,35)(H,28,29,30).
What are the key properties of 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid?
3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid has a molecular weight of 499.98 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 70138599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).