tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C30H35FN8O2 — CID 134324560

IUPACtert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6C(=O)OC(C)(C)C)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C30H35FN8O2/c1-17(2)27-22-11-18(7-9-24(22)36-37(27)6)26-23(31)14-33-28(35-26)34-25-10-8-19(13-32-25)38-15-21-12-20(38)16-39(21)29(40)41-30(3,4)5/h7-11,13-14,17,20-21H,12,15-16H2,1-6H3,(H,32,33,34,35)/t20-,21-/m0/s1
InChIKeyBHHBWXCZTLAFDW-SFTDATJTSA-N
MW558.66 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 134324560) has the molecular formula C30H35FN8O2 and a molecular weight of 558.66 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID134324560
Molecular FormulaC30H35FN8O2
Molecular Weight558.66 g/mol
Exact Mass558.29
IUPAC Nametert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6C(=O)OC(C)(C)C)cn4)ncc3F)ccc2nn1C
InChIInChI=1S/C30H35FN8O2/c1-17(2)27-22-11-18(7-9-24(22)36-37(27)6)26-23(31)14-33-28(35-26)34-25-10-8-19(13-32-25)38-15-21-12-20(38)16-39(21)29(40)41-30(3,4)5/h7-11,13-14,17,20-21H,12,15-16H2,1-6H3,(H,32,33,34,35)/t20-,21-/m0/s1
InChIKeyBHHBWXCZTLAFDW-SFTDATJTSA-N
XLogP5.63
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.66
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 134324560) is tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)c1c2cc(-c3nc(Nc4ccc(N5C[C@@H]6C[C@H]5CN6C(=O)OC(C)(C)C)cn4)ncc3F)ccc2nn1C.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BHHBWXCZTLAFDW-SFTDATJTSA-N. The full InChI is InChI=1S/C30H35FN8O2/c1-17(2)27-22-11-18(7-9-24(22)36-37(27)6)26-23(31)14-33-28(35-26)34-25-10-8-19(13-32-25)38-15-21-12-20(38)16-39(21)29(40)41-30(3,4)5/h7-11,13-14,17,20-21H,12,15-16H2,1-6H3,(H,32,33,34,35)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylindazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 134324560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).