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

C28H35N9O3 — CID 129245474

IUPACtert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(NCCO)ncn5)cc4[nH]3)c2)CC1
InChIInChI=1S/C28H35N9O3/c1-28(2,3)40-27(39)37-11-9-36(10-12-37)17-19-6-7-29-25(14-19)35-26-33-21-5-4-20(15-23(21)34-26)22-16-24(30-8-13-38)32-18-31-22/h4-7,14-16,18,38H,8-13,17H2,1-3H3,(H,30,31,32)(H2,29,33,34,35)
InChIKeyBZCVIIOPDAMRKP-UHFFFAOYSA-N
MW545.65 g/mol
LogP3.62
Rot. Bonds8

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

tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129245474) has the molecular formula C28H35N9O3 and a molecular weight of 545.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID129245474
Molecular FormulaC28H35N9O3
Molecular Weight545.65 g/mol
Exact Mass545.29
IUPAC Nametert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(NCCO)ncn5)cc4[nH]3)c2)CC1
InChIInChI=1S/C28H35N9O3/c1-28(2,3)40-27(39)37-11-9-36(10-12-37)17-19-6-7-29-25(14-19)35-26-33-21-5-4-20(15-23(21)34-26)22-16-24(30-8-13-38)32-18-31-22/h4-7,14-16,18,38H,8-13,17H2,1-3H3,(H,30,31,32)(H2,29,33,34,35)
InChIKeyBZCVIIOPDAMRKP-UHFFFAOYSA-N
XLogP3.62
TPSA144.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129245474) is tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)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-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5cc(NCCO)ncn5)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is BZCVIIOPDAMRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3/c1-28(2,3)40-27(39)37-11-9-36(10-12-37)17-19-6-7-29-25(14-19)35-26-33-21-5-4-20(15-23(21)34-26)22-16-24(30-8-13-38)32-18-31-22/h4-7,14-16,18,38H,8-13,17H2,1-3H3,(H,30,31,32)(H2,29,33,34,35).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 545.65 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[6-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129245474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).