3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol

C21H18ClFN6O — CID 57117155

IUPAC3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol
SMILESCC(Cc1cccc(O)c1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C21H18ClFN6O/c1-12(7-13-3-2-4-15(30)8-13)27-21-24-10-18-19(29-21)20(26-11-25-18)28-14-5-6-17(23)16(22)9-14/h2-6,8-12,30H,7H2,1H3,(H,24,27,29)(H,25,26,28)
InChIKeyQDHUQMMHSCMUAO-UHFFFAOYSA-N
MW424.87 g/mol
LogP4.70
Rot. Bonds6

About 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol

3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol (PubChem CID 57117155) has the molecular formula C21H18ClFN6O and a molecular weight of 424.87 g/mol. Its IUPAC name is 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol.

Molecular Properties

Compound Name3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol
PubChem CID57117155
Molecular FormulaC21H18ClFN6O
Molecular Weight424.87 g/mol
Exact Mass424.12
IUPAC Name3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol
SMILESCC(Cc1cccc(O)c1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1
InChIInChI=1S/C21H18ClFN6O/c1-12(7-13-3-2-4-15(30)8-13)27-21-24-10-18-19(29-21)20(26-11-25-18)28-14-5-6-17(23)16(22)9-14/h2-6,8-12,30H,7H2,1H3,(H,24,27,29)(H,25,26,28)
InChIKeyQDHUQMMHSCMUAO-UHFFFAOYSA-N
XLogP4.70
TPSA95.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol?
The IUPAC name of 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol (CID 57117155) is 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol.
What is the SMILES notation for 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol?
The canonical SMILES for 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol is CC(Cc1cccc(O)c1)Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1.
What is the InChIKey of 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol?
The InChIKey is QDHUQMMHSCMUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O/c1-12(7-13-3-2-4-15(30)8-13)27-21-24-10-18-19(29-21)20(26-11-25-18)28-14-5-6-17(23)16(22)9-14/h2-6,8-12,30H,7H2,1H3,(H,24,27,29)(H,25,26,28).
What are the key properties of 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol?
3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol has a molecular weight of 424.87 g/mol, XLogP of 4.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propyl]phenol is sourced from PubChem (CID 57117155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).