tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

C44H50Cl3F2N13O4 — CID 158493639

IUPACtert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILESC=CC(=O)N1CCC(Nc2cc(Oc3ccc(F)c(Cl)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)C1.Fc1ccc(Nc2cc(NC3CCNC3)ncn2)cc1Cl
InChIInChI=1S/C17H16ClFN4O2.C14H15ClFN5.C13H19ClN4O2/c1-2-17(24)23-6-5-11(9-23)22-15-8-16(21-10-20-15)25-12-3-4-14(19)13(18)7-12;15-11-5-9(1-2-12(11)16)20-13-6-14(19-8-18-13)21-10-3-4-17-7-10;1-13(2,3)20-12(19)18-5-4-9(7-18)17-11-6-10(14)15-8-16-11/h2-4,7-8,10-11H,1,5-6,9H2,(H,20,21,22);1-2,5-6,8,10,17H,3-4,7H2,(H2,18,19,20,21);6,8-9H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyHIZUFJHYPZLNNO-UHFFFAOYSA-N
MW969.33 g/mol
LogP8.60
Rot. Bonds11

About tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine

tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (PubChem CID 158493639) has the molecular formula C44H50Cl3F2N13O4 and a molecular weight of 969.33 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
PubChem CID158493639
Molecular FormulaC44H50Cl3F2N13O4
Molecular Weight969.33 g/mol
Exact Mass967.31
IUPAC Nametert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
SMILESC=CC(=O)N1CCC(Nc2cc(Oc3ccc(F)c(Cl)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)C1.Fc1ccc(Nc2cc(NC3CCNC3)ncn2)cc1Cl
InChIInChI=1S/C17H16ClFN4O2.C14H15ClFN5.C13H19ClN4O2/c1-2-17(24)23-6-5-11(9-23)22-15-8-16(21-10-20-15)25-12-3-4-14(19)13(18)7-12;15-11-5-9(1-2-12(11)16)20-13-6-14(19-8-18-13)21-10-3-4-17-7-10;1-13(2,3)20-12(19)18-5-4-9(7-18)17-11-6-10(14)15-8-16-11/h2-4,7-8,10-11H,1,5-6,9H2,(H,20,21,22);1-2,5-6,8,10,17H,3-4,7H2,(H2,18,19,20,21);6,8-9H,4-5,7H2,1-3H3,(H,15,16,17)
InChIKeyHIZUFJHYPZLNNO-UHFFFAOYSA-N
XLogP8.60
TPSA196.57 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.33
LogP ≤ 58.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The IUPAC name of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine (CID 158493639) is tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine.
What is the SMILES notation for tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The canonical SMILES for tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is C=CC(=O)N1CCC(Nc2cc(Oc3ccc(F)c(Cl)c3)ncn2)C1.CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)C1.Fc1ccc(Nc2cc(NC3CCNC3)ncn2)cc1Cl.
What is the InChIKey of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
The InChIKey is HIZUFJHYPZLNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2.C14H15ClFN5.C13H19ClN4O2/c1-2-17(24)23-6-5-11(9-23)22-15-8-16(21-10-20-15)25-12-3-4-14(19)13(18)7-12;15-11-5-9(1-2-12(11)16)20-13-6-14(19-8-18-13)21-10-3-4-17-7-10;1-13(2,3)20-12(19)18-5-4-9(7-18)17-11-6-10(14)15-8-16-11/h2-4,7-8,10-11H,1,5-6,9H2,(H,20,21,22);1-2,5-6,8,10,17H,3-4,7H2,(H2,18,19,20,21);6,8-9H,4-5,7H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine?
tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine has a molecular weight of 969.33 g/mol, XLogP of 8.60, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;1-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one;6-N-(3-chloro-4-fluorophenyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 158493639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).