tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate

C33H42FN9O3 — CID 20872347

IUPACtert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CNC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C33H42FN9O3/c1-20(2)43-19-38-28-29(36-17-21-9-14-26(35-16-21)22-7-6-8-23(34)15-22)41-31(42-30(28)43)40-25-12-10-24(11-13-25)39-27(44)18-37-32(45)46-33(3,4)5/h6-9,14-16,19-20,24-25H,10-13,17-18H2,1-5H3,(H,37,45)(H,39,44)(H2,36,40,41,42)
InChIKeyRALUXPFIKYLLBW-UHFFFAOYSA-N
MW631.76 g/mol
LogP5.58
Rot. Bonds10

About tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate (PubChem CID 20872347) has the molecular formula C33H42FN9O3 and a molecular weight of 631.76 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate
PubChem CID20872347
Molecular FormulaC33H42FN9O3
Molecular Weight631.76 g/mol
Exact Mass631.34
IUPAC Nametert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CNC(=O)OC(C)(C)C)CC3)nc21
InChIInChI=1S/C33H42FN9O3/c1-20(2)43-19-38-28-29(36-17-21-9-14-26(35-16-21)22-7-6-8-23(34)15-22)41-31(42-30(28)43)40-25-12-10-24(11-13-25)39-27(44)18-37-32(45)46-33(3,4)5/h6-9,14-16,19-20,24-25H,10-13,17-18H2,1-5H3,(H,37,45)(H,39,44)(H2,36,40,41,42)
InChIKeyRALUXPFIKYLLBW-UHFFFAOYSA-N
XLogP5.58
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate (CID 20872347) is tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate is CC(C)n1cnc2c(NCc3ccc(-c4cccc(F)c4)nc3)nc(NC3CCC(NC(=O)CNC(=O)OC(C)(C)C)CC3)nc21.
What is the InChIKey of tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate?
The InChIKey is RALUXPFIKYLLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN9O3/c1-20(2)43-19-38-28-29(36-17-21-9-14-26(35-16-21)22-7-6-8-23(34)15-22)41-31(42-30(28)43)40-25-12-10-24(11-13-25)39-27(44)18-37-32(45)46-33(3,4)5/h6-9,14-16,19-20,24-25H,10-13,17-18H2,1-5H3,(H,37,45)(H,39,44)(H2,36,40,41,42).
What are the key properties of tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate has a molecular weight of 631.76 g/mol, XLogP of 5.58, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[6-[[6-(3-fluorophenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 20872347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).