tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate

C25H31N7O3 — CID 123140701

IUPACtert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate
SMILESCn1cc(NC(=O)c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2N)cn1
InChIInChI=1S/C25H31N7O3/c1-25(2,3)35-24(34)32-12-10-31(11-13-32)19-7-5-6-17(14-19)21-9-8-20(26)22(29-21)23(33)28-18-15-27-30(4)16-18/h5-9,14-16H,10-13,26H2,1-4H3,(H,28,33)
InChIKeyCZFMNELVQHLJLE-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate (PubChem CID 123140701) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate
PubChem CID123140701
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Nametert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate
SMILESCn1cc(NC(=O)c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2N)cn1
InChIInChI=1S/C25H31N7O3/c1-25(2,3)35-24(34)32-12-10-31(11-13-32)19-7-5-6-17(14-19)21-9-8-20(26)22(29-21)23(33)28-18-15-27-30(4)16-18/h5-9,14-16H,10-13,26H2,1-4H3,(H,28,33)
InChIKeyCZFMNELVQHLJLE-UHFFFAOYSA-N
XLogP3.37
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 156888251
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2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
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tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
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tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[4-amino-5-methyl-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate
CID 165124623
2-[3-[[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoyl]amino]phenyl]propanoic acid
CID 67654658
tert-butyl 4-(1-methylindazol-6-yl)piperazine-1-carboxylate;ethane
CID 142622902
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate (CID 123140701) is tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate is Cn1cc(NC(=O)c2nc(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc2N)cn1.
What is the InChIKey of tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
The InChIKey is CZFMNELVQHLJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-25(2,3)35-24(34)32-12-10-31(11-13-32)19-7-5-6-17(14-19)21-9-8-20(26)22(29-21)23(33)28-18-15-27-30(4)16-18/h5-9,14-16H,10-13,26H2,1-4H3,(H,28,33).
What are the key properties of tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-amino-6-[(1-methylpyrazol-4-yl)carbamoyl]-2-pyridinyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 123140701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).