2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol

C21H17ClFN7O4 — CID 19709063

IUPAC2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C21H17ClFN7O4/c22-14-7-12(3-6-15(14)23)27-20-18-16(25-10-26-20)8-24-21(29-18)28-17(9-31)19(32)11-1-4-13(5-2-11)30(33)34/h1-8,10,17,19,31-32H,9H2,(H,24,28,29)(H,25,26,27)
InChIKeyHXTPAKCUIPPYQX-UHFFFAOYSA-N
MW485.86 g/mol
LogP3.37
Rot. Bonds8

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

2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol (PubChem CID 19709063) has the molecular formula C21H17ClFN7O4 and a molecular weight of 485.86 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol
PubChem CID19709063
Molecular FormulaC21H17ClFN7O4
Molecular Weight485.86 g/mol
Exact Mass485.10
IUPAC Name2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C21H17ClFN7O4/c22-14-7-12(3-6-15(14)23)27-20-18-16(25-10-26-20)8-24-21(29-18)28-17(9-31)19(32)11-1-4-13(5-2-11)30(33)34/h1-8,10,17,19,31-32H,9H2,(H,24,28,29)(H,25,26,27)
InChIKeyHXTPAKCUIPPYQX-UHFFFAOYSA-N
XLogP3.37
TPSA159.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.86
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol 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]-1-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol (CID 19709063) is 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc(C(O)C(CO)Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)cc1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is HXTPAKCUIPPYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O4/c22-14-7-12(3-6-15(14)23)27-20-18-16(25-10-26-20)8-24-21(29-18)28-17(9-31)19(32)11-1-4-13(5-2-11)30(33)34/h1-8,10,17,19,31-32H,9H2,(H,24,28,29)(H,25,26,27).
What are the key properties of 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol?
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-1-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 485.86 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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]-1-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 19709063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).