tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C29H35FN8O2 — CID 122667294

IUPACtert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncn3)cc2n1C(C)C
InChIInChI=1S/C29H35FN8O2/c1-18(2)38-19(3)34-27-22(30)13-20(14-24(27)38)23-15-26(33-17-32-23)35-25-8-7-21(16-31-25)36-9-11-37(12-10-36)28(39)40-29(4,5)6/h7-8,13-18H,9-12H2,1-6H3,(H,31,32,33,35)
InChIKeyVOHQTXTXLFZNAS-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.72
Rot. Bonds5

About tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 122667294) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID122667294
Molecular FormulaC29H35FN8O2
Molecular Weight546.65 g/mol
Exact Mass546.29
IUPAC Nametert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncn3)cc2n1C(C)C
InChIInChI=1S/C29H35FN8O2/c1-18(2)38-19(3)34-27-22(30)13-20(14-24(27)38)23-15-26(33-17-32-23)35-25-8-7-21(16-31-25)36-9-11-37(12-10-36)28(39)40-29(4,5)6/h7-8,13-18H,9-12H2,1-6H3,(H,31,32,33,35)
InChIKeyVOHQTXTXLFZNAS-UHFFFAOYSA-N
XLogP5.72
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 122667294) is tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncn3)cc2n1C(C)C.
What is the InChIKey of tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VOHQTXTXLFZNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c1-18(2)38-19(3)34-27-22(30)13-20(14-24(27)38)23-15-26(33-17-32-23)35-25-8-7-21(16-31-25)36-9-11-37(12-10-36)28(39)40-29(4,5)6/h7-8,13-18H,9-12H2,1-6H3,(H,31,32,33,35).
What are the key properties of tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 122667294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).