benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate

C35H37F2N7O2 — CID 162220012

IUPACbenzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate
SMILESCc1nc2c(F)cc(-c3nc(Cc4ccc(CN5CCN(CC(=O)OCc6ccccc6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C35H37F2N7O2/c1-23(2)44-24(3)40-35-29(36)15-27(16-31(35)44)34-30(37)19-39-32(41-34)17-28-10-9-26(18-38-28)20-42-11-13-43(14-12-42)21-33(45)46-22-25-7-5-4-6-8-25/h4-10,15-16,18-19,23H,11-14,17,20-22H2,1-3H3
InChIKeyKFKHYOYCDYRSFK-UHFFFAOYSA-N
MW625.72 g/mol
LogP5.51
Rot. Bonds10

About benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate

benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate (PubChem CID 162220012) has the molecular formula C35H37F2N7O2 and a molecular weight of 625.72 g/mol. Its IUPAC name is benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate
PubChem CID162220012
Molecular FormulaC35H37F2N7O2
Molecular Weight625.72 g/mol
Exact Mass625.30
IUPAC Namebenzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate
SMILESCc1nc2c(F)cc(-c3nc(Cc4ccc(CN5CCN(CC(=O)OCc6ccccc6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C35H37F2N7O2/c1-23(2)44-24(3)40-35-29(36)15-27(16-31(35)44)34-30(37)19-39-32(41-34)17-28-10-9-26(18-38-28)20-42-11-13-43(14-12-42)21-33(45)46-22-25-7-5-4-6-8-25/h4-10,15-16,18-19,23H,11-14,17,20-22H2,1-3H3
InChIKeyKFKHYOYCDYRSFK-UHFFFAOYSA-N
XLogP5.51
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate (CID 162220012) is benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate is Cc1nc2c(F)cc(-c3nc(Cc4ccc(CN5CCN(CC(=O)OCc6ccccc6)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate?
The InChIKey is KFKHYOYCDYRSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N7O2/c1-23(2)44-24(3)40-35-29(36)15-27(16-31(35)44)34-30(37)19-39-32(41-34)17-28-10-9-26(18-38-28)20-42-11-13-43(14-12-42)21-33(45)46-22-25-7-5-4-6-8-25/h4-10,15-16,18-19,23H,11-14,17,20-22H2,1-3H3.
What are the key properties of benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate?
benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate has a molecular weight of 625.72 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]methyl]-3-pyridinyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 162220012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).