tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C25H31N7O3 — CID 164524533

IUPACtert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)Nc4ccc(N)cc4)c3)cn2)CC1
InChIInChI=1S/C25H31N7O3/c1-25(2,3)35-24(34)31-10-8-20(9-11-31)32-15-17(14-29-32)16-12-21(22(27)28-13-16)23(33)30-19-6-4-18(26)5-7-19/h4-7,12-15,20H,8-11,26H2,1-3H3,(H2,27,28)(H,30,33)
InChIKeyKZRCMJZTZQNKBC-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.93
Rot. Bonds4

About tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 164524533) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID164524533
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Nametert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)Nc4ccc(N)cc4)c3)cn2)CC1
InChIInChI=1S/C25H31N7O3/c1-25(2,3)35-24(34)31-10-8-20(9-11-31)32-15-17(14-29-32)16-12-21(22(27)28-13-16)23(33)30-19-6-4-18(26)5-7-19/h4-7,12-15,20H,8-11,26H2,1-3H3,(H2,27,28)(H,30,33)
InChIKeyKZRCMJZTZQNKBC-UHFFFAOYSA-N
XLogP3.93
TPSA141.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[6-amino-5-[(2-fluorophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 164524564
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CID 164524549
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4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]-3-tert-butylpyrazol-1-yl]piperidine-1-carboxylic acid
CID 175249119
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 164524533) is tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(C(=O)Nc4ccc(N)cc4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KZRCMJZTZQNKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-25(2,3)35-24(34)31-10-8-20(9-11-31)32-15-17(14-29-32)16-12-21(22(27)28-13-16)23(33)30-19-6-4-18(26)5-7-19/h4-7,12-15,20H,8-11,26H2,1-3H3,(H2,27,28)(H,30,33).
What are the key properties of tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 477.57 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-[(4-aminophenyl)carbamoyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164524533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).