4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol

C21H18ClFN6O2 — CID 19709169

IUPAC4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol
SMILESCC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccc(O)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-11(19(31)12-2-5-14(30)6-3-12)27-21-24-9-17-18(29-21)20(26-10-25-17)28-13-4-7-16(23)15(22)8-13/h2-11,19,30-31H,1H3,(H,24,27,29)(H,25,26,28)
InChIKeyAZWDGODCEHFYPU-UHFFFAOYSA-N
MW440.87 g/mol
LogP4.20
Rot. Bonds6

About 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol

4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol (PubChem CID 19709169) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol
PubChem CID19709169
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol
SMILESCC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccc(O)cc1
InChIInChI=1S/C21H18ClFN6O2/c1-11(19(31)12-2-5-14(30)6-3-12)27-21-24-9-17-18(29-21)20(26-10-25-17)28-13-4-7-16(23)15(22)8-13/h2-11,19,30-31H,1H3,(H,24,27,29)(H,25,26,28)
InChIKeyAZWDGODCEHFYPU-UHFFFAOYSA-N
XLogP4.20
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
CID 71602693
4-[2-[4-[(7-Chloroquinolin-4-yl)amino]butylamino]-6-(4-hydroxyphenyl)pyrimidin-4-yl]phenol
CID 164616720
4-(2-{[4-(2,6-Dimethylpyridin-3-YL)pyrimidin-2-YL]amino}-1-hydroxyethyl)phenol
CID 56874558
4-[(E)-[[8-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,2-diol
CID 177661302
4-[3-[2-[(7-Chloroquinolin-4-yl)amino]ethyl]imidazol-4-yl]phenol
CID 172448210
4-[1-[4-(3-Chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-5-methylpyrrolidin-3-yl]phenol
CID 18946164
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-phenoxypropan-2-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18967462
2-[[4-(3-Chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol
CID 19709063
2-[[4-(3-Chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropane-1,3-diol
CID 19709142
2-[[4-(3-Chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-phenylpropan-1-ol
CID 19709180
2-[[4-(3-Chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-phenylpropan-1-ol
CID 19709285
2-[[4-(3-Chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol
CID 19709336

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol?
The IUPAC name of 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol (CID 19709169) is 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol.
What is the SMILES notation for 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol?
The canonical SMILES for 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol is CC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccc(O)cc1.
What is the InChIKey of 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol?
The InChIKey is AZWDGODCEHFYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-11(19(31)12-2-5-14(30)6-3-12)27-21-24-9-17-18(29-21)20(26-10-25-17)28-13-4-7-16(23)15(22)8-13/h2-11,19,30-31H,1H3,(H,24,27,29)(H,25,26,28).
What are the key properties of 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol?
4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol has a molecular weight of 440.87 g/mol, XLogP of 4.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-hydroxypropyl]phenol is sourced from PubChem (CID 19709169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).