methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

C19H19ClFN7O2 — CID 18946131

IUPACmethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H19ClFN7O2/c1-30-19(29)28-6-4-11(5-7-28)26-18-22-9-15-16(27-18)17(24-10-23-15)25-12-2-3-14(21)13(20)8-12/h2-3,8-11H,4-7H2,1H3,(H,22,26,27)(H,23,24,25)
InChIKeyBJIQQSGPZKGUAE-UHFFFAOYSA-N
MW431.86 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate

methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 18946131) has the molecular formula C19H19ClFN7O2 and a molecular weight of 431.86 g/mol. Its IUPAC name is methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
PubChem CID18946131
Molecular FormulaC19H19ClFN7O2
Molecular Weight431.86 g/mol
Exact Mass431.13
IUPAC Namemethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C19H19ClFN7O2/c1-30-19(29)28-6-4-11(5-7-28)26-18-22-9-15-16(27-18)17(24-10-23-15)25-12-2-3-14(21)13(20)8-12/h2-3,8-11H,4-7H2,1H3,(H,22,26,27)(H,23,24,25)
InChIKeyBJIQQSGPZKGUAE-UHFFFAOYSA-N
XLogP3.60
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.86
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate 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 methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (CID 18946131) is methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is BJIQQSGPZKGUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN7O2/c1-30-19(29)28-6-4-11(5-7-28)26-18-22-9-15-16(27-18)17(24-10-23-15)25-12-2-3-14(21)13(20)8-12/h2-3,8-11H,4-7H2,1H3,(H,22,26,27)(H,23,24,25).
What are the key properties of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 431.86 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 18946131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).