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

C30H37N9O2 — CID 129245338

IUPACtert-butyl 4-[[2-[[6-[6-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCN(c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1)C1CC1
InChIInChI=1S/C30H37N9O2/c1-30(2,3)41-29(40)39-13-11-38(12-14-39)18-20-9-10-31-26(15-20)36-28-34-23-8-5-21(16-25(23)35-28)24-17-27(33-19-32-24)37(4)22-6-7-22/h5,8-10,15-17,19,22H,6-7,11-14,18H2,1-4H3,(H2,31,34,35,36)
InChIKeyLLHAOTUDGNNJNW-UHFFFAOYSA-N
MW555.69 g/mol
LogP4.81
Rot. Bonds7

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

tert-butyl 4-[[2-[[6-[6-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245338) has the molecular formula C30H37N9O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-[cyclopropyl(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-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245338
Molecular FormulaC30H37N9O2
Molecular Weight555.69 g/mol
Exact Mass555.31
IUPAC Nametert-butyl 4-[[2-[[6-[6-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCN(c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1)C1CC1
InChIInChI=1S/C30H37N9O2/c1-30(2,3)41-29(40)39-13-11-38(12-14-39)18-20-9-10-31-26(15-20)36-28-34-23-8-5-21(16-25(23)35-28)24-17-27(33-19-32-24)37(4)22-6-7-22/h5,8-10,15-17,19,22H,6-7,11-14,18H2,1-4H3,(H2,31,34,35,36)
InChIKeyLLHAOTUDGNNJNW-UHFFFAOYSA-N
XLogP4.81
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 54.81
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-[cyclopropyl(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-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245338) is tert-butyl 4-[[2-[[6-[6-[cyclopropyl(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-[cyclopropyl(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-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CN(c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1)C1CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is LLHAOTUDGNNJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2/c1-30(2,3)41-29(40)39-13-11-38(12-14-39)18-20-9-10-31-26(15-20)36-28-34-23-8-5-21(16-25(23)35-28)24-17-27(33-19-32-24)37(4)22-6-7-22/h5,8-10,15-17,19,22H,6-7,11-14,18H2,1-4H3,(H2,31,34,35,36).
What are the key properties of tert-butyl 4-[[2-[[6-[6-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 555.69 g/mol, XLogP of 4.81, 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-[cyclopropyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).