tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine

C45H56F4N16O2 — CID 160764956

IUPACtert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ncn(C5CCN(C(=O)OC(C)(C)C)C5)c4n3)c(F)c2F)CC1.CN1CCN(c2ccc(Nc3ncc4ncn(C5CCNC5)c4n3)c(F)c2F)CC1
InChIInChI=1S/C25H32F2N8O2.C20H24F2N8/c1-25(2,3)37-24(36)34-8-7-16(14-34)35-15-29-18-13-28-23(31-22(18)35)30-17-5-6-19(21(27)20(17)26)33-11-9-32(4)10-12-33;1-28-6-8-29(9-7-28)16-3-2-14(17(21)18(16)22)26-20-24-11-15-19(27-20)30(12-25-15)13-4-5-23-10-13/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,28,30,31);2-3,11-13,23H,4-10H2,1H3,(H,24,26,27)
InChIKeyRYOCQURBYWHOIW-UHFFFAOYSA-N
MW929.04 g/mol
LogP5.92
Rot. Bonds8

About tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine

tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine (PubChem CID 160764956) has the molecular formula C45H56F4N16O2 and a molecular weight of 929.04 g/mol. Its IUPAC name is tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine.

Molecular Properties

Compound Nametert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine
PubChem CID160764956
Molecular FormulaC45H56F4N16O2
Molecular Weight929.04 g/mol
Exact Mass928.47
IUPAC Nametert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4ncn(C5CCN(C(=O)OC(C)(C)C)C5)c4n3)c(F)c2F)CC1.CN1CCN(c2ccc(Nc3ncc4ncn(C5CCNC5)c4n3)c(F)c2F)CC1
InChIInChI=1S/C25H32F2N8O2.C20H24F2N8/c1-25(2,3)37-24(36)34-8-7-16(14-34)35-15-29-18-13-28-23(31-22(18)35)30-17-5-6-19(21(27)20(17)26)33-11-9-32(4)10-12-33;1-28-6-8-29(9-7-28)16-3-2-14(17(21)18(16)22)26-20-24-11-15-19(27-20)30(12-25-15)13-4-5-23-10-13/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,28,30,31);2-3,11-13,23H,4-10H2,1H3,(H,24,26,27)
InChIKeyRYOCQURBYWHOIW-UHFFFAOYSA-N
XLogP5.92
TPSA165.79 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.04
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine?
The IUPAC name of tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine (CID 160764956) is tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine.
What is the SMILES notation for tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine?
The canonical SMILES for tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine is CN1CCN(c2ccc(Nc3ncc4ncn(C5CCN(C(=O)OC(C)(C)C)C5)c4n3)c(F)c2F)CC1.CN1CCN(c2ccc(Nc3ncc4ncn(C5CCNC5)c4n3)c(F)c2F)CC1.
What is the InChIKey of tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine?
The InChIKey is RYOCQURBYWHOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N8O2.C20H24F2N8/c1-25(2,3)37-24(36)34-8-7-16(14-34)35-15-29-18-13-28-23(31-22(18)35)30-17-5-6-19(21(27)20(17)26)33-11-9-32(4)10-12-33;1-28-6-8-29(9-7-28)16-3-2-14(17(21)18(16)22)26-20-24-11-15-19(27-20)30(12-25-15)13-4-5-23-10-13/h5-6,13,15-16H,7-12,14H2,1-4H3,(H,28,30,31);2-3,11-13,23H,4-10H2,1H3,(H,24,26,27).
What are the key properties of tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine?
tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine has a molecular weight of 929.04 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]pyrrolidine-1-carboxylate;N-[2,3-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-9-pyrrolidin-3-ylpurin-2-amine is sourced from PubChem (CID 160764956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).