tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C30H36FN9O2 — CID 137479180

IUPACtert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CC6)c5F)cc4[nH]3)c2)CC1
InChIInChI=1S/C30H36FN9O2/c1-30(2,3)42-29(41)40-12-10-39(11-13-40)17-20-8-9-32-24(14-20)38-28-36-22-7-6-21(15-23(22)37-28)26-25(31)27(35-18-34-26)33-16-19-4-5-19/h6-9,14-15,18-19H,4-5,10-13,16-17H2,1-3H3,(H,33,34,35)(H2,32,36,37,38)
InChIKeyMMIFVQRIBNATMA-UHFFFAOYSA-N
MW573.68 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 137479180) has the molecular formula C30H36FN9O2 and a molecular weight of 573.68 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID137479180
Molecular FormulaC30H36FN9O2
Molecular Weight573.68 g/mol
Exact Mass573.30
IUPAC Nametert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CC6)c5F)cc4[nH]3)c2)CC1
InChIInChI=1S/C30H36FN9O2/c1-30(2,3)42-29(41)40-12-10-39(11-13-40)17-20-8-9-32-24(14-20)38-28-36-22-7-6-21(15-23(22)37-28)26-25(31)27(35-18-34-26)33-16-19-4-5-19/h6-9,14-15,18-19H,4-5,10-13,16-17H2,1-3H3,(H,33,34,35)(H2,32,36,37,38)
InChIKeyMMIFVQRIBNATMA-UHFFFAOYSA-N
XLogP5.17
TPSA124.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245722
[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245823
tert-butyl 4-[[2-[[6-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129261615
tert-butyl 4-[[2-[[6-[1-(cyclobutylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245644
tert-butyl 4-[[2-[[6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245243
3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129261900
1-[4-[[2-[[6-[6-[cyclopropylmethyl(methyl)amino]-5-hydroxypyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129261744
tert-butyl 4-[[2-methyl-6-[(6-pyrimidin-4-yl-1H-benzimidazol-2-yl)amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245331
3,3,3-trifluoro-1-[4-[[2-[[6-(5-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245436
2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 129261710
cyclopropyl-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245229
cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245394

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 137479180) is tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-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-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CC6)c5F)cc4[nH]3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is MMIFVQRIBNATMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN9O2/c1-30(2,3)42-29(41)40-12-10-39(11-13-40)17-20-8-9-32-24(14-20)38-28-36-22-7-6-21(15-23(22)37-28)26-25(31)27(35-18-34-26)33-16-19-4-5-19/h6-9,14-15,18-19H,4-5,10-13,16-17H2,1-3H3,(H,33,34,35)(H2,32,36,37,38).
What are the key properties of tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 573.68 g/mol, XLogP of 5.17, 8 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-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 137479180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).