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

C29H37N9O2 — CID 129245376

IUPACtert-butyl 4-[[2-[[6-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C29H37N9O2/c1-19(2)33-26-16-23(31-18-32-26)21-6-7-22-24(15-21)35-27(34-22)36-25-14-20(8-9-30-25)17-37-10-12-38(13-11-37)28(39)40-29(3,4)5/h6-9,14-16,18-19H,10-13,17H2,1-5H3,(H,31,32,33)(H2,30,34,35,36)
InChIKeyNEPAFONVQAJIIZ-UHFFFAOYSA-N
MW543.68 g/mol
LogP5.03
Rot. Bonds7

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

tert-butyl 4-[[2-[[6-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245376) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[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-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245376
Molecular FormulaC29H37N9O2
Molecular Weight543.68 g/mol
Exact Mass543.31
IUPAC Nametert-butyl 4-[[2-[[6-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)Nc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
InChIInChI=1S/C29H37N9O2/c1-19(2)33-26-16-23(31-18-32-26)21-6-7-22-24(15-21)35-27(34-22)36-25-14-20(8-9-30-25)17-37-10-12-38(13-11-37)28(39)40-29(3,4)5/h6-9,14-16,18-19H,10-13,17H2,1-5H3,(H,31,32,33)(H2,30,34,35,36)
InChIKeyNEPAFONVQAJIIZ-UHFFFAOYSA-N
XLogP5.03
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 55.03
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-[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-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245376) is tert-butyl 4-[[2-[[6-[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-[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-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)Nc1cc(-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-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is NEPAFONVQAJIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-19(2)33-26-16-23(31-18-32-26)21-6-7-22-24(15-21)35-27(34-22)36-25-14-20(8-9-30-25)17-37-10-12-38(13-11-37)28(39)40-29(3,4)5/h6-9,14-16,18-19H,10-13,17H2,1-5H3,(H,31,32,33)(H2,30,34,35,36).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 543.68 g/mol, XLogP of 5.03, 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-[6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).