tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate

C25H34FN9O3 — CID 118142892

IUPACtert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)C(=O)NNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc(F)n1
InChIInChI=1S/C25H34FN9O3/c1-15(2)11-17(14-28-24(37)38-25(3,4)5)22(36)34-33-20-13-16(12-19(26)31-20)18-7-9-27-23(30-18)32-21-8-10-29-35(21)6/h7-10,12-13,15,17H,11,14H2,1-6H3,(H,28,37)(H,31,33)(H,34,36)(H,27,30,32)
InChIKeyYEOPQLSDJRRNLU-UHFFFAOYSA-N
MW527.61 g/mol
LogP3.78
Rot. Bonds10

About tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate

tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate (PubChem CID 118142892) has the molecular formula C25H34FN9O3 and a molecular weight of 527.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate
PubChem CID118142892
Molecular FormulaC25H34FN9O3
Molecular Weight527.61 g/mol
Exact Mass527.28
IUPAC Nametert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)C(=O)NNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc(F)n1
InChIInChI=1S/C25H34FN9O3/c1-15(2)11-17(14-28-24(37)38-25(3,4)5)22(36)34-33-20-13-16(12-19(26)31-20)18-7-9-27-23(30-18)32-21-8-10-29-35(21)6/h7-10,12-13,15,17H,11,14H2,1-6H3,(H,28,37)(H,31,33)(H,34,36)(H,27,30,32)
InChIKeyYEOPQLSDJRRNLU-UHFFFAOYSA-N
XLogP3.78
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate (CID 118142892) is tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)C(=O)NNc1cc(-c2ccnc(Nc3ccnn3C)n2)cc(F)n1.
What is the InChIKey of tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate?
The InChIKey is YEOPQLSDJRRNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN9O3/c1-15(2)11-17(14-28-24(37)38-25(3,4)5)22(36)34-33-20-13-16(12-19(26)31-20)18-7-9-27-23(30-18)32-21-8-10-29-35(21)6/h7-10,12-13,15,17H,11,14H2,1-6H3,(H,28,37)(H,31,33)(H,34,36)(H,27,30,32).
What are the key properties of tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate?
tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate has a molecular weight of 527.61 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[6-fluoro-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]amino]carbamoyl]-4-methylpentyl]carbamate is sourced from PubChem (CID 118142892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).