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

C30H39N9O2 — CID 129245278

IUPACtert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)N(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C30H39N9O2/c1-20(2)37(6)27-17-24(32-19-33-27)22-7-8-23-25(16-22)35-28(34-23)36-26-15-21(9-10-31-26)18-38-11-13-39(14-12-38)29(40)41-30(3,4)5/h7-10,15-17,19-20H,11-14,18H2,1-6H3,(H2,31,34,35,36)
InChIKeyNAGVPEAMRQHDLZ-UHFFFAOYSA-N
MW557.70 g/mol
LogP5.06
Rot. Bonds7

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

tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245278) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245278
Molecular FormulaC30H39N9O2
Molecular Weight557.70 g/mol
Exact Mass557.32
IUPAC Nametert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)N(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C30H39N9O2/c1-20(2)37(6)27-17-24(32-19-33-27)22-7-8-23-25(16-22)35-28(34-23)36-26-15-21(9-10-31-26)18-38-11-13-39(14-12-38)29(40)41-30(3,4)5/h7-10,15-17,19-20H,11-14,18H2,1-6H3,(H2,31,34,35,36)
InChIKeyNAGVPEAMRQHDLZ-UHFFFAOYSA-N
XLogP5.06
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.06
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-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245278) is tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]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-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)N(C)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is NAGVPEAMRQHDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-20(2)37(6)27-17-24(32-19-33-27)22-7-8-23-25(16-22)35-28(34-23)36-26-15-21(9-10-31-26)18-38-11-13-39(14-12-38)29(40)41-30(3,4)5/h7-10,15-17,19-20H,11-14,18H2,1-6H3,(H2,31,34,35,36).
What are the key properties of tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 557.70 g/mol, XLogP of 5.06, 7 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-[6-[methyl(propan-2-yl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).