benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

C51H51F2N13O4 — CID 175210049

IUPACbenzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3n3cc(Nc4ncc(C)c(-c5ccc(OCC(C)(C)C#N)c(F)c5)n4)cn3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C51H51F2N13O4/c1-32-20-56-47(62-45(32)35-12-14-43(39(52)18-35)69-30-50(3,4)28-54)60-37-22-58-65(24-37)41-16-17-64(49(67)68-27-34-10-8-7-9-11-34)26-42(41)66-25-38(23-59-66)61-48-57-21-33(2)46(63-48)36-13-15-44(40(53)19-36)70-31-51(5,6)29-55/h7-15,18-25,41-42H,16-17,26-27,30-31H2,1-6H3,(H,56,60,62)(H,57,61,63)
InChIKeyOYHJCNDBUZJIAY-UHFFFAOYSA-N
MW948.05 g/mol
LogP10.06
Rot. Bonds16

About benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate

benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 175210049) has the molecular formula C51H51F2N13O4 and a molecular weight of 948.05 g/mol. Its IUPAC name is benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID175210049
Molecular FormulaC51H51F2N13O4
Molecular Weight948.05 g/mol
Exact Mass947.42
IUPAC Namebenzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3n3cc(Nc4ncc(C)c(-c5ccc(OCC(C)(C)C#N)c(F)c5)n4)cn3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1
InChIInChI=1S/C51H51F2N13O4/c1-32-20-56-47(62-45(32)35-12-14-43(39(52)18-35)69-30-50(3,4)28-54)60-37-22-58-65(24-37)41-16-17-64(49(67)68-27-34-10-8-7-9-11-34)26-42(41)66-25-38(23-59-66)61-48-57-21-33(2)46(63-48)36-13-15-44(40(53)19-36)70-31-51(5,6)29-55/h7-15,18-25,41-42H,16-17,26-27,30-31H2,1-6H3,(H,56,60,62)(H,57,61,63)
InChIKeyOYHJCNDBUZJIAY-UHFFFAOYSA-N
XLogP10.06
TPSA206.84 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.05
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 175210049) is benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3n3cc(Nc4ncc(C)c(-c5ccc(OCC(C)(C)C#N)c(F)c5)n4)cn3)c2)nc1-c1ccc(OCC(C)(C)C#N)c(F)c1.
What is the InChIKey of benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is OYHJCNDBUZJIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51F2N13O4/c1-32-20-56-47(62-45(32)35-12-14-43(39(52)18-35)69-30-50(3,4)28-54)60-37-22-58-65(24-37)41-16-17-64(49(67)68-27-34-10-8-7-9-11-34)26-42(41)66-25-38(23-59-66)61-48-57-21-33(2)46(63-48)36-13-15-44(40(53)19-36)70-31-51(5,6)29-55/h7-15,18-25,41-42H,16-17,26-27,30-31H2,1-6H3,(H,56,60,62)(H,57,61,63).
What are the key properties of benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 948.05 g/mol, XLogP of 10.06, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4-bis[4-[[4-[4-(2-cyano-2-methylpropoxy)-3-fluorophenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175210049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).