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

C28H34ClN9O2 — CID 129245433

IUPACtert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1Cl
InChIInChI=1S/C28H34ClN9O2/c1-28(2,3)40-27(39)38-12-10-37(11-13-38)16-18-8-9-30-22(14-18)35-26-33-20-7-6-19(15-21(20)34-26)24-23(29)25(36(4)5)32-17-31-24/h6-9,14-15,17H,10-13,16H2,1-5H3,(H2,30,33,34,35)
InChIKeyBIMNWSOXYAESHV-UHFFFAOYSA-N
MW564.09 g/mol
LogP4.93
Rot. Bonds6

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

tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245433) has the molecular formula C28H34ClN9O2 and a molecular weight of 564.09 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245433
Molecular FormulaC28H34ClN9O2
Molecular Weight564.09 g/mol
Exact Mass563.25
IUPAC Nametert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1Cl
InChIInChI=1S/C28H34ClN9O2/c1-28(2,3)40-27(39)38-12-10-37(11-13-38)16-18-8-9-30-22(14-18)35-26-33-20-7-6-19(15-21(20)34-26)24-23(29)25(36(4)5)32-17-31-24/h6-9,14-15,17H,10-13,16H2,1-5H3,(H2,30,33,34,35)
InChIKeyBIMNWSOXYAESHV-UHFFFAOYSA-N
XLogP4.93
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.09
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245433) is tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)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-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CN(C)c1ncnc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)c1Cl.
What is the InChIKey of tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is BIMNWSOXYAESHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN9O2/c1-28(2,3)40-27(39)38-12-10-37(11-13-38)16-18-8-9-30-22(14-18)35-26-33-20-7-6-19(15-21(20)34-26)24-23(29)25(36(4)5)32-17-31-24/h6-9,14-15,17H,10-13,16H2,1-5H3,(H2,30,33,34,35).
What are the key properties of tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 564.09 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).