tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C29H36FN9O2 — CID 129245457

IUPACtert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Nc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1F
InChIInChI=1S/C29H36FN9O2/c1-18(2)34-26-24(30)25(32-17-33-26)20-6-7-21-22(15-20)36-27(35-21)37-23-14-19(8-9-31-23)16-38-10-12-39(13-11-38)28(40)41-29(3,4)5/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H,32,33,34)(H2,31,35,36,37)
InChIKeyBVOCZNUHFCTVLJ-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245457) has the molecular formula C29H36FN9O2 and a molecular weight of 561.67 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245457
Molecular FormulaC29H36FN9O2
Molecular Weight561.67 g/mol
Exact Mass561.30
IUPAC Nametert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Nc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1F
InChIInChI=1S/C29H36FN9O2/c1-18(2)34-26-24(30)25(32-17-33-26)20-6-7-21-22(15-20)36-27(35-21)37-23-14-19(8-9-31-23)16-38-10-12-39(13-11-38)28(40)41-29(3,4)5/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H,32,33,34)(H2,31,35,36,37)
InChIKeyBVOCZNUHFCTVLJ-UHFFFAOYSA-N
XLogP5.17
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245457) is tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)Nc1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1F.
What is the InChIKey of tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is BVOCZNUHFCTVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9O2/c1-18(2)34-26-24(30)25(32-17-33-26)20-6-7-21-22(15-20)36-27(35-21)37-23-14-19(8-9-31-23)16-38-10-12-39(13-11-38)28(40)41-29(3,4)5/h6-9,14-15,17-18H,10-13,16H2,1-5H3,(H,32,33,34)(H2,31,35,36,37).
What are the key properties of tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 561.67 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).