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

C31H39N9O2 — CID 129245544

IUPACtert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCN(CC1CC1)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)40-13-11-39(12-14-40)19-22-9-10-32-27(15-22)37-29-35-24-8-7-23(16-26(24)36-29)25-17-28(34-20-33-25)38(4)18-21-5-6-21/h7-10,15-17,20-21H,5-6,11-14,18-19H2,1-4H3,(H2,32,35,36,37)
InChIKeyKJAQZQYWXIEJOJ-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.06
Rot. Bonds8

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

tert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245544) has the molecular formula C31H39N9O2 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245544
Molecular FormulaC31H39N9O2
Molecular Weight569.71 g/mol
Exact Mass569.32
IUPAC Nametert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCN(CC1CC1)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)40-13-11-39(12-14-40)19-22-9-10-32-27(15-22)37-29-35-24-8-7-23(16-26(24)36-29)25-17-28(34-20-33-25)38(4)18-21-5-6-21/h7-10,15-17,20-21H,5-6,11-14,18-19H2,1-4H3,(H2,32,35,36,37)
InChIKeyKJAQZQYWXIEJOJ-UHFFFAOYSA-N
XLogP5.06
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
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-[cyclopropylmethyl(methyl)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-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245544) is tert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)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-[cyclopropylmethyl(methyl)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-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CN(CC1CC1)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-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is KJAQZQYWXIEJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O2/c1-31(2,3)42-30(41)40-13-11-39(12-14-40)19-22-9-10-32-27(15-22)37-29-35-24-8-7-23(16-26(24)36-29)25-17-28(34-20-33-25)38(4)18-21-5-6-21/h7-10,15-17,20-21H,5-6,11-14,18-19H2,1-4H3,(H2,32,35,36,37).
What are the key properties of tert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 569.71 g/mol, XLogP of 5.06, 8 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-[cyclopropylmethyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).