2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol

C22H20ClFN6O2 — CID 19709336

IUPAC2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol
SMILESCOCC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccccc1
InChIInChI=1S/C22H20ClFN6O2/c1-32-11-18(20(31)13-5-3-2-4-6-13)29-22-25-10-17-19(30-22)21(27-12-26-17)28-14-7-8-16(24)15(23)9-14/h2-10,12,18,20,31H,11H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyLUCJJUSMTLRICX-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.12
Rot. Bonds8

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

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol (PubChem CID 19709336) has the molecular formula C22H20ClFN6O2 and a molecular weight of 454.89 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol
PubChem CID19709336
Molecular FormulaC22H20ClFN6O2
Molecular Weight454.89 g/mol
Exact Mass454.13
IUPAC Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol
SMILESCOCC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccccc1
InChIInChI=1S/C22H20ClFN6O2/c1-32-11-18(20(31)13-5-3-2-4-6-13)29-22-25-10-17-19(30-22)21(27-12-26-17)28-14-7-8-16(24)15(23)9-14/h2-10,12,18,20,31H,11H2,1H3,(H,25,29,30)(H,26,27,28)
InChIKeyLUCJJUSMTLRICX-UHFFFAOYSA-N
XLogP4.12
TPSA105.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol?
The IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol (CID 19709336) is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol?
The canonical SMILES for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol is COCC(Nc1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C(O)c1ccccc1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol?
The InChIKey is LUCJJUSMTLRICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O2/c1-32-11-18(20(31)13-5-3-2-4-6-13)29-22-25-10-17-19(30-22)21(27-12-26-17)28-14-7-8-16(24)15(23)9-14/h2-10,12,18,20,31H,11H2,1H3,(H,25,29,30)(H,26,27,28).
What are the key properties of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol?
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol has a molecular weight of 454.89 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-3-methoxy-1-phenylpropan-1-ol is sourced from PubChem (CID 19709336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).